GENERAL INFO

Title: 000022640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 4
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: -989.203249406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3211 -1.5583 -0.1185 6.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3976 -104.3687 -126.8762 -26.7602 1.0864 2.0684

JOB |

Energies

Energy Value Units
SCF Done: -989.203251824 Eh
Zero-point correction 0.265163 Eh
Thermal correction to Energy 0.284820 Eh
Thermal correction to Enthalpy 0.285764 Eh
Thermal correction to Gibbs Free Energy 0.215652 Eh
Sum of electronic and zero-point Energies -988.938089 Eh
Sum of electronic and thermal Energies -988.918432 Eh
Sum of electronic and thermal Enthalpies -988.917488 Eh
Sum of electronic and thermal Free Energies -988.987600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3504 1.4292 0.1605 6.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5692 -105.4159 -127.0252 26.4305 -1.4544 1.7912

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