GENERAL INFO

Title: 000062385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -387.706371681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5909 0.3460 -0.0889 0.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2336 -54.7730 -65.4973 -1.4135 0.1062 0.3187

JOB |

Energies

Energy Value Units
SCF Done: -387.706371244 Eh
Zero-point correction 0.185866 Eh
Thermal correction to Energy 0.195952 Eh
Thermal correction to Enthalpy 0.196897 Eh
Thermal correction to Gibbs Free Energy 0.149188 Eh
Sum of electronic and zero-point Energies -387.520505 Eh
Sum of electronic and thermal Energies -387.510419 Eh
Sum of electronic and thermal Enthalpies -387.509475 Eh
Sum of electronic and thermal Free Energies -387.557183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5865 -0.3521 0.0936 0.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1874 -54.8122 -65.5020 1.3982 -0.0196 0.3308

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