GENERAL INFO

Title: 000138025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70532
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: -310.348161050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5262 -0.0901 -0.0866 0.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6143 -45.5932 -47.6252 -0.5886 1.4992 0.9389

JOB |

Energies

Energy Value Units
SCF Done: -310.348181898 Eh
Zero-point correction 0.155238 Eh
Thermal correction to Energy 0.161074 Eh
Thermal correction to Enthalpy 0.162018 Eh
Thermal correction to Gibbs Free Energy 0.125822 Eh
Sum of electronic and zero-point Energies -310.192944 Eh
Sum of electronic and thermal Energies -310.187108 Eh
Sum of electronic and thermal Enthalpies -310.186164 Eh
Sum of electronic and thermal Free Energies -310.222359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4991 -0.1944 0.0721 0.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3368 -45.7560 -47.7953 1.0225 1.3626 -1.0698

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