GENERAL INFO

Title: 000145470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79315
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: -619.648923823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5526 0.0001 0.1230 0.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7827 -93.6012 -94.3443 0.0002 -0.5647 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -619.648925645 Eh
Zero-point correction 0.288342 Eh
Thermal correction to Energy 0.302963 Eh
Thermal correction to Enthalpy 0.303907 Eh
Thermal correction to Gibbs Free Energy 0.245176 Eh
Sum of electronic and zero-point Energies -619.360584 Eh
Sum of electronic and thermal Energies -619.345963 Eh
Sum of electronic and thermal Enthalpies -619.345018 Eh
Sum of electronic and thermal Free Energies -619.403750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5541 0.0001 0.1165 0.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9395 -93.6012 -94.3365 -0.0003 -0.6957 -0.0031

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