GENERAL INFO

Title: 000145384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79377
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: -310.291911016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7557 0.3951 0.1685 0.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0699 -45.4914 -50.6814 -0.7439 1.0943 0.6243

JOB |

Energies

Energy Value Units
SCF Done: -310.291924332 Eh
Zero-point correction 0.153539 Eh
Thermal correction to Energy 0.160108 Eh
Thermal correction to Enthalpy 0.161052 Eh
Thermal correction to Gibbs Free Energy 0.123326 Eh
Sum of electronic and zero-point Energies -310.138386 Eh
Sum of electronic and thermal Energies -310.131816 Eh
Sum of electronic and thermal Enthalpies -310.130872 Eh
Sum of electronic and thermal Free Energies -310.168598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7337 -0.4439 0.1433 0.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8941 -45.6078 -50.7509 -0.6402 -0.8402 -0.6762

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