GENERAL INFO

Title: 000144247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10
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: -310.346880886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2871 0.4133 0.0000 1.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8534 -44.1940 -51.0476 0.6951 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -310.346883806 Eh
Zero-point correction 0.151956 Eh
Thermal correction to Energy 0.159549 Eh
Thermal correction to Enthalpy 0.160494 Eh
Thermal correction to Gibbs Free Energy 0.120443 Eh
Sum of electronic and zero-point Energies -310.194928 Eh
Sum of electronic and thermal Energies -310.187334 Eh
Sum of electronic and thermal Enthalpies -310.186390 Eh
Sum of electronic and thermal Free Energies -310.226441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3040 0.3562 0.0000 1.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0799 -44.1712 -51.0477 0.7062 -0.0002 0.0000

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