GENERAL INFO

Title: 000069091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42726
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: -765.381719289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1926 0.8609 1.4660 2.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0210 -99.3509 -96.7225 3.9972 2.4757 5.7140

JOB |

Energies

Energy Value Units
SCF Done: -765.381716914 Eh
Zero-point correction 0.221383 Eh
Thermal correction to Energy 0.235826 Eh
Thermal correction to Enthalpy 0.236770 Eh
Thermal correction to Gibbs Free Energy 0.177339 Eh
Sum of electronic and zero-point Energies -765.160334 Eh
Sum of electronic and thermal Energies -765.145891 Eh
Sum of electronic and thermal Enthalpies -765.144947 Eh
Sum of electronic and thermal Free Energies -765.204378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1488 -1.7497 -0.1327 2.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8288 -91.9770 -103.8687 -3.2697 1.7288 -0.5665

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