GENERAL INFO

Title: 000019965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12
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: -273.502002391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0952 -0.4867 -0.4875 0.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9561 -43.6109 -42.3177 -0.3769 0.7202 -0.7372

JOB |

Energies

Energy Value Units
SCF Done: -273.501943847 Eh
Zero-point correction 0.166881 Eh
Thermal correction to Energy 0.175676 Eh
Thermal correction to Enthalpy 0.176620 Eh
Thermal correction to Gibbs Free Energy 0.133026 Eh
Sum of electronic and zero-point Energies -273.335063 Eh
Sum of electronic and thermal Energies -273.326268 Eh
Sum of electronic and thermal Enthalpies -273.325324 Eh
Sum of electronic and thermal Free Energies -273.368918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1033 -0.2725 -0.6312 0.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0142 -42.8717 -43.0227 -0.4204 0.3464 -1.0036

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