GENERAL INFO

Title: 000074477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42123
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: -764.175746956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8094 -3.8268 -0.0024 4.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5138 -97.5666 -101.8323 22.0218 0.0391 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -764.175745695 Eh
Zero-point correction 0.200077 Eh
Thermal correction to Energy 0.213858 Eh
Thermal correction to Enthalpy 0.214803 Eh
Thermal correction to Gibbs Free Energy 0.159462 Eh
Sum of electronic and zero-point Energies -763.975669 Eh
Sum of electronic and thermal Energies -763.961887 Eh
Sum of electronic and thermal Enthalpies -763.960943 Eh
Sum of electronic and thermal Free Energies -764.016283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7401 3.8588 -0.0014 4.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9719 -97.9552 -101.8321 -22.0318 -0.0090 -0.0014

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