GENERAL INFO

Title: 000151546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 3
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: -994.904496829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7595 -0.3761 2.1600 2.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0737 -112.2621 -145.8818 1.3563 3.8246 -6.0643

JOB |

Energies

Energy Value Units
SCF Done: -994.904489258 Eh
Zero-point correction 0.283315 Eh
Thermal correction to Energy 0.300461 Eh
Thermal correction to Enthalpy 0.301405 Eh
Thermal correction to Gibbs Free Energy 0.239317 Eh
Sum of electronic and zero-point Energies -994.621174 Eh
Sum of electronic and thermal Energies -994.604028 Eh
Sum of electronic and thermal Enthalpies -994.603084 Eh
Sum of electronic and thermal Free Energies -994.665173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7535 0.3872 2.1627 2.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4778 -112.0621 -146.1677 1.4903 -3.2987 5.5812

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