GENERAL INFO

Title: 000041962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27069
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: -698.163076491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7960 0.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2361 -104.1955 -109.2950 -1.9869 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -698.163067184 Eh
Zero-point correction 0.341508 Eh
Thermal correction to Energy 0.360591 Eh
Thermal correction to Enthalpy 0.361535 Eh
Thermal correction to Gibbs Free Energy 0.294888 Eh
Sum of electronic and zero-point Energies -697.821559 Eh
Sum of electronic and thermal Energies -697.802476 Eh
Sum of electronic and thermal Enthalpies -697.801532 Eh
Sum of electronic and thermal Free Energies -697.868179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7961 0.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1164 -104.3152 -109.4621 -1.6928 0.0000 -0.0005

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