GENERAL INFO

Title: 000095726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60715
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: -848.028019128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7350 1.3018 0.0005 1.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8074 -112.2290 -135.5487 -1.6098 -0.0041 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -848.028030409 Eh
Zero-point correction 0.326156 Eh
Thermal correction to Energy 0.342725 Eh
Thermal correction to Enthalpy 0.343669 Eh
Thermal correction to Gibbs Free Energy 0.282788 Eh
Sum of electronic and zero-point Energies -847.701874 Eh
Sum of electronic and thermal Energies -847.685306 Eh
Sum of electronic and thermal Enthalpies -847.684361 Eh
Sum of electronic and thermal Free Energies -847.745242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7224 1.3088 0.0005 1.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8953 -112.3589 -135.5490 -1.5461 -0.0042 -0.0002

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