GENERAL INFO

Title: 000280346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3
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: -914.025764007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4554 -5.7261 -1.4866 6.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5077 -123.9079 -117.7641 8.7060 -5.4624 2.5972

JOB |

Energies

Energy Value Units
SCF Done: -914.025765114 Eh
Zero-point correction 0.261972 Eh
Thermal correction to Energy 0.279944 Eh
Thermal correction to Enthalpy 0.280888 Eh
Thermal correction to Gibbs Free Energy 0.213432 Eh
Sum of electronic and zero-point Energies -913.763793 Eh
Sum of electronic and thermal Energies -913.745821 Eh
Sum of electronic and thermal Enthalpies -913.744877 Eh
Sum of electronic and thermal Free Energies -913.812333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4919 -5.6136 -1.7977 6.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1692 -124.1261 -117.6457 9.7341 -4.3817 2.1053

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