GENERAL INFO

Title: 000153575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98166
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: -919.788279693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7084 -0.2303 -0.8301 1.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2217 -111.3164 -134.6127 0.7765 -1.5671 7.1837

JOB |

Energies

Energy Value Units
SCF Done: -919.788308538 Eh
Zero-point correction 0.279278 Eh
Thermal correction to Energy 0.295695 Eh
Thermal correction to Enthalpy 0.296640 Eh
Thermal correction to Gibbs Free Energy 0.236083 Eh
Sum of electronic and zero-point Energies -919.509030 Eh
Sum of electronic and thermal Energies -919.492613 Eh
Sum of electronic and thermal Enthalpies -919.491669 Eh
Sum of electronic and thermal Free Energies -919.552226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7257 -0.2019 -0.8223 1.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0310 -111.4626 -134.4644 0.8794 -1.5419 7.3954

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