GENERAL INFO

Title: 000026881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -765.357500190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4363 0.6967 5.3291 5.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9725 -97.4052 -98.5479 0.2470 3.8105 2.9959

JOB |

Energies

Energy Value Units
SCF Done: -765.357500911 Eh
Zero-point correction 0.221907 Eh
Thermal correction to Energy 0.236990 Eh
Thermal correction to Enthalpy 0.237934 Eh
Thermal correction to Gibbs Free Energy 0.179005 Eh
Sum of electronic and zero-point Energies -765.135594 Eh
Sum of electronic and thermal Energies -765.120511 Eh
Sum of electronic and thermal Enthalpies -765.119567 Eh
Sum of electronic and thermal Free Energies -765.178495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1226 5.3721 1.2061 5.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0179 -95.4334 -99.9082 4.8101 -0.1216 -3.2790

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