GENERAL INFO

Title: 000011573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7106
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: -273.535233890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0118 0.3049 -0.0558 0.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6965 -43.7414 -45.5852 0.3259 0.8291 -0.1569

JOB |

Energies

Energy Value Units
SCF Done: -273.535241632 Eh
Zero-point correction 0.171074 Eh
Thermal correction to Energy 0.178121 Eh
Thermal correction to Enthalpy 0.179065 Eh
Thermal correction to Gibbs Free Energy 0.140463 Eh
Sum of electronic and zero-point Energies -273.364168 Eh
Sum of electronic and thermal Energies -273.357121 Eh
Sum of electronic and thermal Enthalpies -273.356176 Eh
Sum of electronic and thermal Free Energies -273.394779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0170 -0.3047 0.0560 0.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7193 -43.7806 -45.5501 -0.3249 -0.8784 -0.1684

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