GENERAL INFO

Title: 000233492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25BrO2
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: -863.595361269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5177 -0.1347 0.6583 6.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6707 -134.0673 -133.0507 -11.1234 14.9306 0.2720

JOB |

Energies

Energy Value Units
SCF Done: -863.595247494 Eh
Zero-point correction 0.392257 Eh
Thermal correction to Energy 0.412101 Eh
Thermal correction to Enthalpy 0.413045 Eh
Thermal correction to Gibbs Free Energy 0.344132 Eh
Sum of electronic and zero-point Energies -863.202991 Eh
Sum of electronic and thermal Energies -863.183146 Eh
Sum of electronic and thermal Enthalpies -863.182202 Eh
Sum of electronic and thermal Free Energies -863.251115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4867 -0.7132 0.5783 6.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4467 -131.9552 -132.6926 -5.1493 -13.2522 1.9160

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