GENERAL INFO

Title: 000137073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71289
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: -273.496619896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3176 -0.5393 -0.0926 0.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4357 -44.9352 -41.6275 -0.9736 -0.4610 -0.3313

JOB |

Energies

Energy Value Units
SCF Done: -273.496622202 Eh
Zero-point correction 0.166365 Eh
Thermal correction to Energy 0.175313 Eh
Thermal correction to Enthalpy 0.176257 Eh
Thermal correction to Gibbs Free Energy 0.132421 Eh
Sum of electronic and zero-point Energies -273.330257 Eh
Sum of electronic and thermal Energies -273.321309 Eh
Sum of electronic and thermal Enthalpies -273.320365 Eh
Sum of electronic and thermal Free Energies -273.364202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3130 -0.5405 -0.1010 0.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4630 -44.9297 -41.6577 -0.9006 -0.5685 -0.4145

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