GENERAL INFO

Title: 000222320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15BrO2
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: -515.139846323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3768 -1.8944 0.3522 3.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3273 -78.9981 -87.3266 -7.6000 0.9680 -1.0648

JOB |

Energies

Energy Value Units
SCF Done: -515.139877113 Eh
Zero-point correction 0.225502 Eh
Thermal correction to Energy 0.239115 Eh
Thermal correction to Enthalpy 0.240059 Eh
Thermal correction to Gibbs Free Energy 0.181976 Eh
Sum of electronic and zero-point Energies -514.914375 Eh
Sum of electronic and thermal Energies -514.900762 Eh
Sum of electronic and thermal Enthalpies -514.899818 Eh
Sum of electronic and thermal Free Energies -514.957901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3343 1.1007 -1.6448 3.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8293 -80.4699 -85.4261 -5.1719 3.3666 -4.3729

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