GENERAL INFO

Title: 000079806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Br 1 O 1
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: -627.877322641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6330 -2.5140 -0.5837 2.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1403 -92.6287 -105.9943 -13.9685 -3.2046 -1.9738

JOB |

Energies

Energy Value Units
SCF Done: -627.877322007 Eh
Zero-point correction 0.204539 Eh
Thermal correction to Energy 0.218811 Eh
Thermal correction to Enthalpy 0.219755 Eh
Thermal correction to Gibbs Free Energy 0.161222 Eh
Sum of electronic and zero-point Energies -627.672783 Eh
Sum of electronic and thermal Energies -627.658511 Eh
Sum of electronic and thermal Enthalpies -627.657567 Eh
Sum of electronic and thermal Free Energies -627.716100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6171 -2.5187 0.5803 2.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4094 -92.9333 -105.9912 17.1333 -3.8522 2.0296

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