GENERAL INFO

Title: 000136509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69551
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: -310.345688597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6025 -0.5244 -0.0003 0.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7933 -50.2801 -44.8242 1.2886 0.0010 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -310.345713275 Eh
Zero-point correction 0.154130 Eh
Thermal correction to Energy 0.160587 Eh
Thermal correction to Enthalpy 0.161531 Eh
Thermal correction to Gibbs Free Energy 0.124018 Eh
Sum of electronic and zero-point Energies -310.191583 Eh
Sum of electronic and thermal Energies -310.185126 Eh
Sum of electronic and thermal Enthalpies -310.184182 Eh
Sum of electronic and thermal Free Energies -310.221696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6498 0.4655 0.0000 0.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0627 -50.0611 -44.8240 -1.5325 -0.0002 -0.0004

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