GENERAL INFO

Title: 000060914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -594.334244690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1408 -2.9671 -0.5192 3.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6839 -109.2937 -102.1131 -4.3502 -4.2140 1.3609

JOB |

Energies

Energy Value Units
SCF Done: -594.334269655 Eh
Zero-point correction 0.276473 Eh
Thermal correction to Energy 0.290249 Eh
Thermal correction to Enthalpy 0.291193 Eh
Thermal correction to Gibbs Free Energy 0.233471 Eh
Sum of electronic and zero-point Energies -594.057797 Eh
Sum of electronic and thermal Energies -594.044021 Eh
Sum of electronic and thermal Enthalpies -594.043077 Eh
Sum of electronic and thermal Free Energies -594.100799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4986 2.9742 -0.0084 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4465 -103.7242 -102.9309 4.4197 2.7585 3.1195

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