GENERAL INFO

Title: 000125230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Br 1 O 3
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: -893.527285972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0734 -1.9192 0.9794 2.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9526 -126.9186 -133.8394 0.7675 -4.2781 1.8240

JOB |

Energies

Energy Value Units
SCF Done: -893.527262544 Eh
Zero-point correction 0.252602 Eh
Thermal correction to Energy 0.271140 Eh
Thermal correction to Enthalpy 0.272085 Eh
Thermal correction to Gibbs Free Energy 0.204063 Eh
Sum of electronic and zero-point Energies -893.274660 Eh
Sum of electronic and thermal Energies -893.256122 Eh
Sum of electronic and thermal Enthalpies -893.255178 Eh
Sum of electronic and thermal Free Energies -893.323199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5549 -2.0426 0.4096 2.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2184 -127.8723 -132.6908 1.4688 -2.6483 3.7263

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