GENERAL INFO

Title: 000138793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -888.423817516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1640 0.8110 0.0831 0.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6436 -121.9815 -136.6566 -1.6224 2.4948 1.2962

JOB |

Energies

Energy Value Units
SCF Done: -888.423807273 Eh
Zero-point correction 0.371155 Eh
Thermal correction to Energy 0.392145 Eh
Thermal correction to Enthalpy 0.393089 Eh
Thermal correction to Gibbs Free Energy 0.318154 Eh
Sum of electronic and zero-point Energies -888.052652 Eh
Sum of electronic and thermal Energies -888.031663 Eh
Sum of electronic and thermal Enthalpies -888.030718 Eh
Sum of electronic and thermal Free Energies -888.105653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0762 0.8249 0.0661 0.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9255 -121.6197 -136.8111 -2.0307 2.1874 0.7405

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