GENERAL INFO

Title: 000192908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20
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: -887.255397858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2052 -0.5169 -0.0951 0.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3097 -125.4590 -130.1096 6.9268 1.6865 -6.3020

JOB |

Energies

Energy Value Units
SCF Done: -887.255371785 Eh
Zero-point correction 0.354603 Eh
Thermal correction to Energy 0.372986 Eh
Thermal correction to Enthalpy 0.373930 Eh
Thermal correction to Gibbs Free Energy 0.304736 Eh
Sum of electronic and zero-point Energies -886.900769 Eh
Sum of electronic and thermal Energies -886.882385 Eh
Sum of electronic and thermal Enthalpies -886.881441 Eh
Sum of electronic and thermal Free Energies -886.950636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1966 -0.4952 0.1874 0.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0542 -123.6169 -132.2433 -6.4713 2.7542 5.3522

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