GENERAL INFO

Title: 000006273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -764.142649477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8440 1.3937 1.6620 7.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8703 -95.3831 -96.1438 -16.2359 -11.2773 -3.5376

JOB |

Energies

Energy Value Units
SCF Done: -764.142659624 Eh
Zero-point correction 0.198793 Eh
Thermal correction to Energy 0.213254 Eh
Thermal correction to Enthalpy 0.214198 Eh
Thermal correction to Gibbs Free Energy 0.154602 Eh
Sum of electronic and zero-point Energies -763.943866 Eh
Sum of electronic and thermal Energies -763.929406 Eh
Sum of electronic and thermal Enthalpies -763.928461 Eh
Sum of electronic and thermal Free Energies -763.988058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8403 1.6023 1.4808 7.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6372 -96.2361 -95.5176 -17.0040 -9.8886 -3.4935

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