GENERAL INFO

Title: 000146465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16
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: -770.694520281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0839 0.4143 0.0061 0.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7198 -101.1696 -125.1379 -0.3387 -0.4090 -0.1192

JOB |

Energies

Energy Value Units
SCF Done: -770.694518132 Eh
Zero-point correction 0.293643 Eh
Thermal correction to Energy 0.308677 Eh
Thermal correction to Enthalpy 0.309621 Eh
Thermal correction to Gibbs Free Energy 0.252178 Eh
Sum of electronic and zero-point Energies -770.400875 Eh
Sum of electronic and thermal Energies -770.385841 Eh
Sum of electronic and thermal Enthalpies -770.384897 Eh
Sum of electronic and thermal Free Energies -770.442340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0890 0.4132 0.0096 0.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7083 -101.2804 -125.1013 0.3440 -0.2119 1.0087

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