GENERAL INFO

Title: 000149700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82957
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: -919.829469072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0379 0.0748 1.2741 1.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4160 -108.6247 -131.3441 -1.4332 -7.9184 0.5623

JOB |

Energies

Energy Value Units
SCF Done: -919.829496257 Eh
Zero-point correction 0.278589 Eh
Thermal correction to Energy 0.294437 Eh
Thermal correction to Enthalpy 0.295381 Eh
Thermal correction to Gibbs Free Energy 0.234315 Eh
Sum of electronic and zero-point Energies -919.550907 Eh
Sum of electronic and thermal Energies -919.535059 Eh
Sum of electronic and thermal Enthalpies -919.534115 Eh
Sum of electronic and thermal Free Energies -919.595182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0249 -0.1819 1.2741 1.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7907 -108.8979 -131.4264 -2.4366 7.6468 0.6566

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