GENERAL INFO

Title: 000143151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75837
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: -310.349590258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5129 -0.0006 -0.0002 0.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7238 -43.8916 -51.4588 -0.0011 0.0008 -1.4634

JOB |

Energies

Energy Value Units
SCF Done: -310.349589813 Eh
Zero-point correction 0.152117 Eh
Thermal correction to Energy 0.159659 Eh
Thermal correction to Enthalpy 0.160603 Eh
Thermal correction to Gibbs Free Energy 0.120317 Eh
Sum of electronic and zero-point Energies -310.197472 Eh
Sum of electronic and thermal Energies -310.189931 Eh
Sum of electronic and thermal Enthalpies -310.188987 Eh
Sum of electronic and thermal Free Energies -310.229273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5129 -0.0004 0.0002 0.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7178 -43.8316 -51.5186 0.0005 0.0001 1.2981

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