GENERAL INFO

Title: 000095577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Br 1 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: -359.321700440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8038 -2.2373 0.5868 2.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1253 -57.1306 -63.4664 -1.1693 -3.1465 -0.0223

JOB |

Energies

Energy Value Units
SCF Done: -359.321690386 Eh
Zero-point correction 0.133597 Eh
Thermal correction to Energy 0.143796 Eh
Thermal correction to Enthalpy 0.144740 Eh
Thermal correction to Gibbs Free Energy 0.096249 Eh
Sum of electronic and zero-point Energies -359.188093 Eh
Sum of electronic and thermal Energies -359.177895 Eh
Sum of electronic and thermal Enthalpies -359.176950 Eh
Sum of electronic and thermal Free Energies -359.225442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1058 1.3119 -1.7465 2.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8451 -56.6823 -61.7717 3.9877 2.8293 -3.1209

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