GENERAL INFO

Title: 000186171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110641
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: -989.106683847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1577 -6.6098 -0.5900 10.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3460 -114.0536 -126.4703 15.4181 0.9542 2.5110

JOB |

Energies

Energy Value Units
SCF Done: -989.106712783 Eh
Zero-point correction 0.263418 Eh
Thermal correction to Energy 0.281675 Eh
Thermal correction to Enthalpy 0.282619 Eh
Thermal correction to Gibbs Free Energy 0.215127 Eh
Sum of electronic and zero-point Energies -988.843295 Eh
Sum of electronic and thermal Energies -988.825038 Eh
Sum of electronic and thermal Enthalpies -988.824093 Eh
Sum of electronic and thermal Free Energies -988.891586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2123 6.5663 0.1628 10.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5113 -113.3625 -126.6409 -14.9872 0.0097 2.3575

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