GENERAL INFO

Title: 000079128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51612
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: -310.329568585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3344 0.0562 -0.0092 1.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1423 -46.6688 -50.0232 0.8230 0.2053 0.3718

JOB |

Energies

Energy Value Units
SCF Done: -310.329564695 Eh
Zero-point correction 0.152399 Eh
Thermal correction to Energy 0.160142 Eh
Thermal correction to Enthalpy 0.161086 Eh
Thermal correction to Gibbs Free Energy 0.120565 Eh
Sum of electronic and zero-point Energies -310.177165 Eh
Sum of electronic and thermal Energies -310.169423 Eh
Sum of electronic and thermal Enthalpies -310.168479 Eh
Sum of electronic and thermal Free Energies -310.209000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3328 -0.0880 -0.0082 1.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4896 -46.7029 -50.0311 0.8041 -0.1949 -0.3311

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