GENERAL INFO

Title: 000299468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15BrO2
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: -895.709524725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7936 -0.1560 -0.0103 0.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6739 -124.8400 -129.7528 -5.8002 -0.8318 0.1632

JOB |

Energies

Energy Value Units
SCF Done: -895.709514972 Eh
Zero-point correction 0.283662 Eh
Thermal correction to Energy 0.302692 Eh
Thermal correction to Enthalpy 0.303636 Eh
Thermal correction to Gibbs Free Energy 0.234072 Eh
Sum of electronic and zero-point Energies -895.425853 Eh
Sum of electronic and thermal Energies -895.406823 Eh
Sum of electronic and thermal Enthalpies -895.405879 Eh
Sum of electronic and thermal Free Energies -895.475443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7605 -0.2683 0.0561 0.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5296 -124.0327 -129.5364 1.0322 -0.7195 -1.1149

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