GENERAL INFO

Title: 000097860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -842.672733396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2296 -3.8951 0.4611 3.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8559 -117.5939 -108.0691 -17.0878 0.5862 4.6597

JOB |

Energies

Energy Value Units
SCF Done: -842.672713411 Eh
Zero-point correction 0.257435 Eh
Thermal correction to Energy 0.273513 Eh
Thermal correction to Enthalpy 0.274457 Eh
Thermal correction to Gibbs Free Energy 0.212568 Eh
Sum of electronic and zero-point Energies -842.415279 Eh
Sum of electronic and thermal Energies -842.399200 Eh
Sum of electronic and thermal Enthalpies -842.398256 Eh
Sum of electronic and thermal Free Energies -842.460146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1498 -3.8834 0.5778 3.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1466 -118.1246 -108.3790 -16.0474 0.9102 5.0598

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