GENERAL INFO

Title: 000074681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22
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: -698.126986588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0014 0.0000 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1752 -100.5895 -114.9354 -0.0003 -3.5108 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -698.127006513 Eh
Zero-point correction 0.344747 Eh
Thermal correction to Energy 0.361788 Eh
Thermal correction to Enthalpy 0.362732 Eh
Thermal correction to Gibbs Free Energy 0.300140 Eh
Sum of electronic and zero-point Energies -697.782260 Eh
Sum of electronic and thermal Energies -697.765218 Eh
Sum of electronic and thermal Enthalpies -697.764274 Eh
Sum of electronic and thermal Free Energies -697.826866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0014 0.0000 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0535 -100.5895 -115.0559 -0.0002 3.3192 0.0009

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