GENERAL INFO

Title: 000150380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 1
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: -844.654610391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6806 -1.3446 -1.3370 2.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8132 -102.8970 -130.7849 7.9924 6.8556 -2.6703

JOB |

Energies

Energy Value Units
SCF Done: -844.654589803 Eh
Zero-point correction 0.275813 Eh
Thermal correction to Energy 0.290765 Eh
Thermal correction to Enthalpy 0.291710 Eh
Thermal correction to Gibbs Free Energy 0.234419 Eh
Sum of electronic and zero-point Energies -844.378777 Eh
Sum of electronic and thermal Energies -844.363824 Eh
Sum of electronic and thermal Enthalpies -844.362880 Eh
Sum of electronic and thermal Free Energies -844.420170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6824 1.3254 -1.3551 2.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9383 -103.0088 -130.7049 7.7465 -6.9663 2.3850

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