GENERAL INFO

Title: 000237291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8O3
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: -762.970086963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8923 -2.1464 -1.4576 6.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8721 -106.9576 -96.4013 9.8231 4.5967 2.1059

JOB |

Energies

Energy Value Units
SCF Done: -762.970117392 Eh
Zero-point correction 0.178573 Eh
Thermal correction to Energy 0.191321 Eh
Thermal correction to Enthalpy 0.192266 Eh
Thermal correction to Gibbs Free Energy 0.138765 Eh
Sum of electronic and zero-point Energies -762.791544 Eh
Sum of electronic and thermal Energies -762.778796 Eh
Sum of electronic and thermal Enthalpies -762.777852 Eh
Sum of electronic and thermal Free Energies -762.831352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9275 2.0732 1.4199 6.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0592 -106.3319 -96.7188 -10.2631 -4.1773 2.5084

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