GENERAL INFO

Title: 000111170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -704.392517524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5038 -3.0674 -0.4532 3.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6315 -92.7266 -106.3235 -4.1018 -5.0445 -1.7763

JOB |

Energies

Energy Value Units
SCF Done: -704.392467431 Eh
Zero-point correction 0.246848 Eh
Thermal correction to Energy 0.262769 Eh
Thermal correction to Enthalpy 0.263713 Eh
Thermal correction to Gibbs Free Energy 0.197494 Eh
Sum of electronic and zero-point Energies -704.145619 Eh
Sum of electronic and thermal Energies -704.129699 Eh
Sum of electronic and thermal Enthalpies -704.128755 Eh
Sum of electronic and thermal Free Energies -704.194974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8823 2.5629 -1.0042 3.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6845 -93.9838 -102.8035 -2.2368 3.1682 -5.2001

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