GENERAL INFO

Title: 000014502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9279
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: -273.537237109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7901 0.0001 -0.1636 0.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4563 -42.9115 -45.2207 -0.0005 -0.8557 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -273.537228837 Eh
Zero-point correction 0.171639 Eh
Thermal correction to Energy 0.178431 Eh
Thermal correction to Enthalpy 0.179376 Eh
Thermal correction to Gibbs Free Energy 0.141257 Eh
Sum of electronic and zero-point Energies -273.365590 Eh
Sum of electronic and thermal Energies -273.358797 Eh
Sum of electronic and thermal Enthalpies -273.357853 Eh
Sum of electronic and thermal Free Energies -273.395972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7921 0.0000 0.1529 0.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5004 -42.9116 -45.2421 0.0000 0.8566 0.0000

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