GENERAL INFO

Title: 000219688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O3
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: -765.374723175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1469 -1.8272 -1.2264 2.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1527 -81.3131 -98.9677 -5.1571 4.0821 6.6173

JOB |

Energies

Energy Value Units
SCF Done: -765.374747143 Eh
Zero-point correction 0.223087 Eh
Thermal correction to Energy 0.237650 Eh
Thermal correction to Enthalpy 0.238594 Eh
Thermal correction to Gibbs Free Energy 0.179343 Eh
Sum of electronic and zero-point Energies -765.151660 Eh
Sum of electronic and thermal Energies -765.137097 Eh
Sum of electronic and thermal Enthalpies -765.136153 Eh
Sum of electronic and thermal Free Energies -765.195405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1554 -0.2553 -1.2026 2.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5115 -88.6930 -101.5929 -1.8199 -3.3831 4.1831

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