GENERAL INFO

Title: 000299484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO3
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: -858.714535038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8484 0.8770 2.3583 2.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3460 -114.4084 -109.4298 4.6998 -1.6501 -5.1230

JOB |

Energies

Energy Value Units
SCF Done: -858.714519922 Eh
Zero-point correction 0.244696 Eh
Thermal correction to Energy 0.261349 Eh
Thermal correction to Enthalpy 0.262294 Eh
Thermal correction to Gibbs Free Energy 0.199436 Eh
Sum of electronic and zero-point Energies -858.469824 Eh
Sum of electronic and thermal Energies -858.453170 Eh
Sum of electronic and thermal Enthalpies -858.452226 Eh
Sum of electronic and thermal Free Energies -858.515084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8062 1.0098 2.3197 2.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4908 -114.7800 -109.2377 4.9269 -1.6829 -4.7446

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