GENERAL INFO

Title: 000015354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 Br 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: -783.419243989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0211 -2.1346 -0.0001 2.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7174 -137.4900 -115.2511 -1.3689 0.0066 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -783.419241411 Eh
Zero-point correction 0.279110 Eh
Thermal correction to Energy 0.295591 Eh
Thermal correction to Enthalpy 0.296535 Eh
Thermal correction to Gibbs Free Energy 0.231763 Eh
Sum of electronic and zero-point Energies -783.140132 Eh
Sum of electronic and thermal Energies -783.123651 Eh
Sum of electronic and thermal Enthalpies -783.122706 Eh
Sum of electronic and thermal Free Energies -783.187479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0137 2.1382 0.0004 2.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5822 -135.2986 -115.2512 -2.1118 -0.0071 -0.0146

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