GENERAL INFO

Title: 000091985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58718
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: -273.531273861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2637 0.1518 0.0275 0.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0730 -43.3593 -45.3584 0.3102 -0.0919 -0.9500

JOB |

Energies

Energy Value Units
SCF Done: -273.531231137 Eh
Zero-point correction 0.169252 Eh
Thermal correction to Energy 0.176858 Eh
Thermal correction to Enthalpy 0.177802 Eh
Thermal correction to Gibbs Free Energy 0.137806 Eh
Sum of electronic and zero-point Energies -273.361980 Eh
Sum of electronic and thermal Energies -273.354373 Eh
Sum of electronic and thermal Enthalpies -273.353429 Eh
Sum of electronic and thermal Free Energies -273.393425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0734 0.2956 -0.0230 0.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4120 -44.1006 -45.3248 -0.3477 -0.7694 0.6161

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