GENERAL INFO

Title: 000255994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O4
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: -989.074527016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1118 5.0104 0.3925 6.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7535 -136.0628 -123.6995 -14.3054 -2.6767 -3.4552

JOB |

Energies

Energy Value Units
SCF Done: -989.074532784 Eh
Zero-point correction 0.262723 Eh
Thermal correction to Energy 0.281824 Eh
Thermal correction to Enthalpy 0.282769 Eh
Thermal correction to Gibbs Free Energy 0.214147 Eh
Sum of electronic and zero-point Energies -988.811810 Eh
Sum of electronic and thermal Energies -988.792708 Eh
Sum of electronic and thermal Enthalpies -988.791764 Eh
Sum of electronic and thermal Free Energies -988.860386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2711 -4.8824 -0.2901 6.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7297 -137.5734 -123.6910 13.7845 3.2023 -3.0988

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