GENERAL INFO

Title: 000176482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -733.849368007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6261 0.6447 -0.1002 0.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6234 -100.7143 -117.9719 0.6066 1.2795 0.2696

JOB |

Energies

Energy Value Units
SCF Done: -733.849381513 Eh
Zero-point correction 0.308964 Eh
Thermal correction to Energy 0.324481 Eh
Thermal correction to Enthalpy 0.325425 Eh
Thermal correction to Gibbs Free Energy 0.267007 Eh
Sum of electronic and zero-point Energies -733.540417 Eh
Sum of electronic and thermal Energies -733.524901 Eh
Sum of electronic and thermal Enthalpies -733.523957 Eh
Sum of electronic and thermal Free Energies -733.582374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6161 -0.6539 -0.1024 0.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7145 -100.7740 -117.9553 0.6130 -1.3906 -0.2752

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