GENERAL INFO

Title: 000006555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Br 1
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: -170.977289456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1575 -0.0661 -1.5455 2.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4385 -42.1863 -40.3618 0.1050 1.1937 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -170.977258910 Eh
Zero-point correction 0.120354 Eh
Thermal correction to Energy 0.127189 Eh
Thermal correction to Enthalpy 0.128134 Eh
Thermal correction to Gibbs Free Energy 0.088792 Eh
Sum of electronic and zero-point Energies -170.856905 Eh
Sum of electronic and thermal Energies -170.850069 Eh
Sum of electronic and thermal Enthalpies -170.849125 Eh
Sum of electronic and thermal Free Energies -170.888467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3616 -0.0039 1.2134 2.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5954 -42.1842 -39.8567 0.0032 -1.0623 -0.0102

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