GENERAL INFO

Title: 000201217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119671
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: -989.072681899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9521 2.7482 -0.0255 4.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0428 -134.8295 -113.5277 -0.2081 -0.1011 0.2203

JOB |

Energies

Energy Value Units
SCF Done: -989.072680499 Eh
Zero-point correction 0.265070 Eh
Thermal correction to Energy 0.284021 Eh
Thermal correction to Enthalpy 0.284965 Eh
Thermal correction to Gibbs Free Energy 0.211579 Eh
Sum of electronic and zero-point Energies -988.807610 Eh
Sum of electronic and thermal Energies -988.788660 Eh
Sum of electronic and thermal Enthalpies -988.787715 Eh
Sum of electronic and thermal Free Energies -988.861102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9793 2.7187 -0.0166 4.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8208 -134.9112 -113.5256 0.6952 -0.0452 0.0770

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