GENERAL INFO

Title: 000066182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18
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: -619.640804396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0006 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1985 -85.9476 -102.1125 -0.0121 5.4120 0.0489

JOB |

Energies

Energy Value Units
SCF Done: -619.640807296 Eh
Zero-point correction 0.289936 Eh
Thermal correction to Energy 0.304701 Eh
Thermal correction to Enthalpy 0.305645 Eh
Thermal correction to Gibbs Free Energy 0.244156 Eh
Sum of electronic and zero-point Energies -619.350871 Eh
Sum of electronic and thermal Energies -619.336106 Eh
Sum of electronic and thermal Enthalpies -619.335162 Eh
Sum of electronic and thermal Free Energies -619.396651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0006 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1538 -85.9475 -102.1572 0.0011 5.3792 -0.0036

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