GENERAL INFO

Title: 000057783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 2
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: -919.770532271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6086 2.2668 2.1746 3.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1453 -106.3701 -135.5964 -12.5642 -9.0839 -2.4459

JOB |

Energies

Energy Value Units
SCF Done: -919.770534399 Eh
Zero-point correction 0.278655 Eh
Thermal correction to Energy 0.295004 Eh
Thermal correction to Enthalpy 0.295948 Eh
Thermal correction to Gibbs Free Energy 0.235520 Eh
Sum of electronic and zero-point Energies -919.491880 Eh
Sum of electronic and thermal Energies -919.475531 Eh
Sum of electronic and thermal Enthalpies -919.474587 Eh
Sum of electronic and thermal Free Energies -919.535015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5940 2.2679 -2.1774 3.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8027 -106.4611 -135.6713 12.1736 -8.6224 2.5169

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