GENERAL INFO

Title: 000144285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77330
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: -310.299610508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3902 -0.3050 1.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3352 -53.7060 -48.0820 0.0003 0.0000 -2.0175

JOB |

Energies

Energy Value Units
SCF Done: -310.299605322 Eh
Zero-point correction 0.153086 Eh
Thermal correction to Energy 0.160544 Eh
Thermal correction to Enthalpy 0.161488 Eh
Thermal correction to Gibbs Free Energy 0.121953 Eh
Sum of electronic and zero-point Energies -310.146520 Eh
Sum of electronic and thermal Energies -310.139062 Eh
Sum of electronic and thermal Enthalpies -310.138118 Eh
Sum of electronic and thermal Free Energies -310.177652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3837 0.3331 1.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3353 -53.8371 -48.1821 -0.0001 0.0000 -2.1891

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