GENERAL INFO

Title: 000047468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -918.750674304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9909 -2.6239 1.6896 3.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2337 -94.1199 -133.3399 8.1953 -14.5440 1.8146

JOB |

Energies

Energy Value Units
SCF Done: -918.750683903 Eh
Zero-point correction 0.269811 Eh
Thermal correction to Energy 0.286283 Eh
Thermal correction to Enthalpy 0.287227 Eh
Thermal correction to Gibbs Free Energy 0.225987 Eh
Sum of electronic and zero-point Energies -918.480873 Eh
Sum of electronic and thermal Energies -918.464401 Eh
Sum of electronic and thermal Enthalpies -918.463457 Eh
Sum of electronic and thermal Free Energies -918.524697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9424 -2.6387 1.7231 3.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5293 -94.7864 -133.2860 8.2821 -14.4660 1.6204

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