GENERAL INFO

Title: /Furan_Ph TS4A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228233
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C22H26BBrNO5
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -3882.37829178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2655 -8.2594 2.3658 9.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7714 -247.7809 -206.6364 -13.4075 6.4457 8.8984

JOB |

Energies

Energy Value Units
SCF Done: -3882.37829178 Eh
Zero-point correction 0.450971 Eh
Thermal correction to Energy 0.479687 Eh
Thermal correction to Enthalpy 0.480632 Eh
Thermal correction to Gibbs Free Energy 0.389502 Eh
Sum of electronic and zero-point Energies -3881.927321 Eh
Sum of electronic and thermal Energies -3881.898604 Eh
Sum of electronic and thermal Enthalpies -3881.897660 Eh
Sum of electronic and thermal Free Energies -3881.988790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2655 -8.2594 2.3658 9.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7715 -247.7809 -206.6364 -13.4075 6.4457 8.8984

JOB |

Energies

Energy Value Units
SCF Done: -3882.38017780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7327 -10.3092 2.6820 10.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3517 -261.1049 -206.0940 -8.6603 4.4897 10.9600

JOB |

Energies

Energy Value Units
SCF Done: -3882.38017780 Eh
Zero-point correction 0.451465 Eh
Thermal correction to Energy 0.480007 Eh
Thermal correction to Enthalpy 0.480952 Eh
Thermal correction to Gibbs Free Energy 0.390291 Eh
Sum of electronic and zero-point Energies -3881.928713 Eh
Sum of electronic and thermal Energies -3881.900170 Eh
Sum of electronic and thermal Enthalpies -3881.899226 Eh
Sum of electronic and thermal Free Energies -3881.989887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7327 -10.3092 2.6820 10.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3516 -261.1049 -206.0939 -8.6603 4.4897 10.9600

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