GENERAL INFO

Title: 000136585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69483
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: -310.281501065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.3206 -0.0029 0.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1286 -40.2432 -48.5911 -0.0002 1.7606 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -310.281497584 Eh
Zero-point correction 0.148188 Eh
Thermal correction to Energy 0.158946 Eh
Thermal correction to Enthalpy 0.159890 Eh
Thermal correction to Gibbs Free Energy 0.107959 Eh
Sum of electronic and zero-point Energies -310.133310 Eh
Sum of electronic and thermal Energies -310.122552 Eh
Sum of electronic and thermal Enthalpies -310.121607 Eh
Sum of electronic and thermal Free Energies -310.173538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.3205 -0.0029 0.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0604 -40.2822 -48.6596 -0.0002 -1.6495 0.0004

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