GENERAL INFO

Title: 000086780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58397
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: -847.954118959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1879 0.3541 0.0153 0.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5671 -112.4020 -133.0243 -0.2354 2.6876 -3.5140

JOB |

Energies

Energy Value Units
SCF Done: -847.954040112 Eh
Zero-point correction 0.323643 Eh
Thermal correction to Energy 0.341897 Eh
Thermal correction to Enthalpy 0.342841 Eh
Thermal correction to Gibbs Free Energy 0.274729 Eh
Sum of electronic and zero-point Energies -847.630397 Eh
Sum of electronic and thermal Energies -847.612143 Eh
Sum of electronic and thermal Enthalpies -847.611199 Eh
Sum of electronic and thermal Free Energies -847.679311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2063 0.3379 0.0648 0.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5252 -111.7758 -133.6940 -0.5007 2.2411 -0.4070

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