GENERAL INFO

Title: 000016968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12044
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: -273.496886304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1218 0.0199 0.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2304 -45.3443 -43.4721 0.1558 -0.9501 -0.3022

JOB |

Energies

Energy Value Units
SCF Done: -273.496835878 Eh
Zero-point correction 0.166912 Eh
Thermal correction to Energy 0.175829 Eh
Thermal correction to Enthalpy 0.176773 Eh
Thermal correction to Gibbs Free Energy 0.132517 Eh
Sum of electronic and zero-point Energies -273.329924 Eh
Sum of electronic and thermal Energies -273.321007 Eh
Sum of electronic and thermal Enthalpies -273.320063 Eh
Sum of electronic and thermal Free Energies -273.364318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1234 0.0012 0.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2006 -45.3948 -43.4542 0.0114 -1.0194 -0.0104

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