GENERAL INFO

Title: 000117648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89403
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: -310.414670297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4468 0.0000 -0.0123 0.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0001 -43.8767 -52.5439 0.0000 1.8290 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -310.414670551 Eh
Zero-point correction 0.154177 Eh
Thermal correction to Energy 0.161620 Eh
Thermal correction to Enthalpy 0.162564 Eh
Thermal correction to Gibbs Free Energy 0.121964 Eh
Sum of electronic and zero-point Energies -310.260494 Eh
Sum of electronic and thermal Energies -310.253051 Eh
Sum of electronic and thermal Enthalpies -310.252106 Eh
Sum of electronic and thermal Free Energies -310.292707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4468 0.0000 0.0115 0.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1140 -43.8767 -52.5376 0.0000 -1.8530 0.0000

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