GENERAL INFO

Title: 000037476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16
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: -466.238841278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3328 0.1379 -0.0696 0.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2085 -68.5454 -75.7170 0.1148 -0.7731 0.6770

JOB |

Energies

Energy Value Units
SCF Done: -466.238823693 Eh
Zero-point correction 0.243163 Eh
Thermal correction to Energy 0.255351 Eh
Thermal correction to Enthalpy 0.256296 Eh
Thermal correction to Gibbs Free Energy 0.204769 Eh
Sum of electronic and zero-point Energies -465.995660 Eh
Sum of electronic and thermal Energies -465.983472 Eh
Sum of electronic and thermal Enthalpies -465.982528 Eh
Sum of electronic and thermal Free Energies -466.034055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3358 0.1313 0.0689 0.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2464 -68.5430 -75.7172 -0.1351 -0.8235 -0.6369

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