GENERAL INFO

Title: 000014245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9457
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: -273.489314004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0964 0.1010 -0.0058 0.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5189 -44.3080 -44.4932 2.7347 0.0245 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -273.489312451 Eh
Zero-point correction 0.166646 Eh
Thermal correction to Energy 0.175547 Eh
Thermal correction to Enthalpy 0.176491 Eh
Thermal correction to Gibbs Free Energy 0.132476 Eh
Sum of electronic and zero-point Energies -273.322666 Eh
Sum of electronic and thermal Energies -273.313765 Eh
Sum of electronic and thermal Enthalpies -273.312821 Eh
Sum of electronic and thermal Free Energies -273.356836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0960 -0.1013 -0.0072 0.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5207 -44.3384 -44.4933 2.7273 0.0212 0.0001

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