GENERAL INFO

Title: 000138023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70534
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: -310.329478960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0546 0.0000 0.0283 0.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5505 -46.7448 -50.4154 0.0001 -1.9399 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -310.329475089 Eh
Zero-point correction 0.153529 Eh
Thermal correction to Energy 0.160544 Eh
Thermal correction to Enthalpy 0.161488 Eh
Thermal correction to Gibbs Free Energy 0.122293 Eh
Sum of electronic and zero-point Energies -310.175946 Eh
Sum of electronic and thermal Energies -310.168931 Eh
Sum of electronic and thermal Enthalpies -310.167987 Eh
Sum of electronic and thermal Free Energies -310.207182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0549 0.0000 -0.0276 0.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5071 -46.7449 -50.4612 0.0000 1.8448 0.0000

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