GENERAL INFO

Title: 000007929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5713
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: -310.419961852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.4334 0.1220 0.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7965 -44.0975 -52.3144 -0.0014 0.0010 -0.0512

JOB |

Energies

Energy Value Units
SCF Done: -310.419962037 Eh
Zero-point correction 0.152660 Eh
Thermal correction to Energy 0.160852 Eh
Thermal correction to Enthalpy 0.161796 Eh
Thermal correction to Gibbs Free Energy 0.118738 Eh
Sum of electronic and zero-point Energies -310.267302 Eh
Sum of electronic and thermal Energies -310.259110 Eh
Sum of electronic and thermal Enthalpies -310.258166 Eh
Sum of electronic and thermal Free Energies -310.301224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.4332 0.1227 0.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7965 -44.1481 -52.3132 -0.0015 -0.0002 -0.0583

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