GENERAL INFO

Title: 000100907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 Br 14 O 2
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: -1022.40671258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5671 0.0000 0.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.5894 -314.1738 -320.2400 0.0004 5.5760 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1022.40671219 Eh
Zero-point correction 0.119240 Eh
Thermal correction to Energy 0.158018 Eh
Thermal correction to Enthalpy 0.158962 Eh
Thermal correction to Gibbs Free Energy 0.033329 Eh
Sum of electronic and zero-point Energies -1022.287472 Eh
Sum of electronic and thermal Energies -1022.248695 Eh
Sum of electronic and thermal Enthalpies -1022.247750 Eh
Sum of electronic and thermal Free Energies -1022.373383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5672 -0.0001 0.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.4958 -314.3351 -320.3344 -0.0010 -5.5189 0.0009

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