GENERAL INFO

Title: 000074871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41784
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: -387.700044003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0644 0.1451 0.4044 0.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6546 -64.4990 -55.9327 2.0448 -0.2301 -2.7944

JOB |

Energies

Energy Value Units
SCF Done: -387.700029155 Eh
Zero-point correction 0.186976 Eh
Thermal correction to Energy 0.196473 Eh
Thermal correction to Enthalpy 0.197417 Eh
Thermal correction to Gibbs Free Energy 0.152052 Eh
Sum of electronic and zero-point Energies -387.513054 Eh
Sum of electronic and thermal Energies -387.503556 Eh
Sum of electronic and thermal Enthalpies -387.502612 Eh
Sum of electronic and thermal Free Energies -387.547977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0764 -0.4105 0.1196 0.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3883 -56.3942 -64.3166 0.1807 1.5078 3.3298

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