GENERAL INFO

Title: 000075951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47721
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: -770.712351494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3376 0.4277 0.0592 0.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5738 -100.5265 -125.4583 0.7728 -0.4939 -2.4926

JOB |

Energies

Energy Value Units
SCF Done: -770.712368625 Eh
Zero-point correction 0.293353 Eh
Thermal correction to Energy 0.308675 Eh
Thermal correction to Enthalpy 0.309619 Eh
Thermal correction to Gibbs Free Energy 0.251090 Eh
Sum of electronic and zero-point Energies -770.419016 Eh
Sum of electronic and thermal Energies -770.403694 Eh
Sum of electronic and thermal Enthalpies -770.402750 Eh
Sum of electronic and thermal Free Energies -770.461278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3588 0.4102 0.0570 0.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5469 -100.6420 -125.4647 0.7030 -0.8824 -2.3769

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