GENERAL INFO

Title: 000229883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19BrO2
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: -555.582143263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1806 -0.2914 2.6556 2.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6348 -94.7490 -92.0700 6.7362 -10.9711 -2.7697

JOB |

Energies

Energy Value Units
SCF Done: -555.582167879 Eh
Zero-point correction 0.273594 Eh
Thermal correction to Energy 0.290393 Eh
Thermal correction to Enthalpy 0.291338 Eh
Thermal correction to Gibbs Free Energy 0.223829 Eh
Sum of electronic and zero-point Energies -555.308574 Eh
Sum of electronic and thermal Energies -555.291775 Eh
Sum of electronic and thermal Enthalpies -555.290830 Eh
Sum of electronic and thermal Free Energies -555.358338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 1.4042 -2.2802 2.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0142 -89.1704 -93.9867 -10.0996 4.7566 -4.5838

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