GENERAL INFO

Title: /template-3/ts1/c4 4_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237071
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H33F2N7O5Pd2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3057.92939508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7250 2.9754 4.5782 6.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-483.4405 -364.3739 -352.1720 -6.5747 0.5175 5.3717

JOB |

Energies

Energy Value Units
SCF Done: -3058.01682625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8168 2.9354 4.6050 6.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.6359 -364.8699 -351.8194 -8.2222 0.5529 5.4077

JOB |

Energies

Energy Value Units
SCF Done: -3058.01682625 Eh
Zero-point correction 0.715934 Eh
Thermal correction to Energy 0.791240 Eh
Thermal correction to Enthalpy 0.792358 Eh
Thermal correction to Gibbs Free Energy 0.593854 Eh
Sum of electronic and zero-point Energies -3057.300892 Eh
Sum of electronic and thermal Energies -3057.225586 Eh
Sum of electronic and thermal Enthalpies -3057.224468 Eh
Sum of electronic and thermal Free Energies -3057.422972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8169 2.9354 4.6050 6.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.6359 -364.8700 -351.8192 -8.2223 0.5528 5.4077

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