GENERAL INFO

Title: 000089185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58225
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: -273.537477284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 0.3205 -0.0159 0.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4594 -43.3245 -45.1488 0.5642 0.4188 -0.1914

JOB |

Energies

Energy Value Units
SCF Done: -273.537483373 Eh
Zero-point correction 0.169351 Eh
Thermal correction to Energy 0.177049 Eh
Thermal correction to Enthalpy 0.177993 Eh
Thermal correction to Gibbs Free Energy 0.137878 Eh
Sum of electronic and zero-point Energies -273.368132 Eh
Sum of electronic and thermal Energies -273.360435 Eh
Sum of electronic and thermal Enthalpies -273.359490 Eh
Sum of electronic and thermal Free Energies -273.399605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -0.3204 0.0180 0.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4540 -43.3613 -45.1410 -0.5796 -0.4230 -0.2044

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