GENERAL INFO

Title: 000133567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 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: -912.818420587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1861 1.6585 -0.3830 4.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7352 -115.6342 -115.5857 -22.5587 5.7754 4.8213

JOB |

Energies

Energy Value Units
SCF Done: -912.818377272 Eh
Zero-point correction 0.240192 Eh
Thermal correction to Energy 0.256865 Eh
Thermal correction to Enthalpy 0.257809 Eh
Thermal correction to Gibbs Free Energy 0.193160 Eh
Sum of electronic and zero-point Energies -912.578186 Eh
Sum of electronic and thermal Energies -912.561513 Eh
Sum of electronic and thermal Enthalpies -912.560569 Eh
Sum of electronic and thermal Free Energies -912.625218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2837 1.4302 -0.1571 4.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7617 -113.5888 -114.7476 -22.9265 4.6384 3.9093

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