GENERAL INFO

Title: 000230141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19BrO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -782.905941163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0533 2.1470 -0.2019 2.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8759 -124.4247 -114.2131 5.7472 5.3730 0.3160

JOB |

Energies

Energy Value Units
SCF Done: -782.905835946 Eh
Zero-point correction 0.301130 Eh
Thermal correction to Energy 0.320625 Eh
Thermal correction to Enthalpy 0.321569 Eh
Thermal correction to Gibbs Free Energy 0.249475 Eh
Sum of electronic and zero-point Energies -782.604706 Eh
Sum of electronic and thermal Energies -782.585211 Eh
Sum of electronic and thermal Enthalpies -782.584266 Eh
Sum of electronic and thermal Free Energies -782.656361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7259 -1.6123 0.4251 2.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3016 -116.2251 -114.2032 -8.5731 -4.1790 2.8282

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