GENERAL INFO

Title: 000138165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14
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: -464.968433925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6352 -0.0003 -0.0036 0.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7202 -67.3223 -76.2108 0.0010 -0.0093 1.5523

JOB |

Energies

Energy Value Units
SCF Done: -464.968401401 Eh
Zero-point correction 0.218361 Eh
Thermal correction to Energy 0.230932 Eh
Thermal correction to Enthalpy 0.231876 Eh
Thermal correction to Gibbs Free Energy 0.177546 Eh
Sum of electronic and zero-point Energies -464.750040 Eh
Sum of electronic and thermal Energies -464.737470 Eh
Sum of electronic and thermal Enthalpies -464.736526 Eh
Sum of electronic and thermal Free Energies -464.790855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6356 0.0008 0.0036 0.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9672 -67.0584 -76.4745 0.0008 0.0034 0.0003

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