GENERAL INFO

Title: 000039540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14
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: -388.885749053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6072 -0.3541 0.0990 0.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5426 -59.3455 -63.6160 1.0535 -1.1452 -0.3828

JOB |

Energies

Energy Value Units
SCF Done: -388.885760793 Eh
Zero-point correction 0.211126 Eh
Thermal correction to Energy 0.220095 Eh
Thermal correction to Enthalpy 0.221039 Eh
Thermal correction to Gibbs Free Energy 0.177740 Eh
Sum of electronic and zero-point Energies -388.674635 Eh
Sum of electronic and thermal Energies -388.665666 Eh
Sum of electronic and thermal Enthalpies -388.664721 Eh
Sum of electronic and thermal Free Energies -388.708021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5987 -0.3672 -0.1023 0.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4833 -59.3857 -63.6420 -1.0456 -1.1147 0.3232

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