GENERAL INFO

Title: 000036619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23688
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: -387.674998509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9273 -0.0423 -0.1939 0.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9977 -57.3711 -61.7802 -0.0854 0.8635 -1.5734

JOB |

Energies

Energy Value Units
SCF Done: -387.674999803 Eh
Zero-point correction 0.188685 Eh
Thermal correction to Energy 0.196911 Eh
Thermal correction to Enthalpy 0.197855 Eh
Thermal correction to Gibbs Free Energy 0.156011 Eh
Sum of electronic and zero-point Energies -387.486315 Eh
Sum of electronic and thermal Energies -387.478089 Eh
Sum of electronic and thermal Enthalpies -387.477145 Eh
Sum of electronic and thermal Free Energies -387.518989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9300 0.0498 0.1774 0.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1233 -57.2145 -61.9719 0.1273 -0.7523 -1.2980

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