GENERAL INFO

Title: 000141748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -848.009898572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5162 0.0000 0.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4113 -125.0591 -121.0960 -0.0003 3.8021 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -848.009890243 Eh
Zero-point correction 0.324676 Eh
Thermal correction to Energy 0.342658 Eh
Thermal correction to Enthalpy 0.343602 Eh
Thermal correction to Gibbs Free Energy 0.278713 Eh
Sum of electronic and zero-point Energies -847.685214 Eh
Sum of electronic and thermal Energies -847.667233 Eh
Sum of electronic and thermal Enthalpies -847.666288 Eh
Sum of electronic and thermal Free Energies -847.731177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 0.5162 0.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4806 -121.0270 -125.1085 -3.8441 0.0053 -0.0056

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