GENERAL INFO

Title: 000137997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70560
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: -310.316053318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2401 0.0000 0.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8145 -45.5647 -51.7486 -0.0003 -2.1554 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -310.316032486 Eh
Zero-point correction 0.148682 Eh
Thermal correction to Energy 0.157637 Eh
Thermal correction to Enthalpy 0.158581 Eh
Thermal correction to Gibbs Free Energy 0.114905 Eh
Sum of electronic and zero-point Energies -310.167350 Eh
Sum of electronic and thermal Energies -310.158396 Eh
Sum of electronic and thermal Enthalpies -310.157452 Eh
Sum of electronic and thermal Free Energies -310.201128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2403 0.0000 0.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6054 -45.5582 -51.9575 -0.0001 -1.7757 0.0000

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