GENERAL INFO

Title: 000255492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156487
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: -989.089413255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2627 -1.9338 -3.5203 7.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8824 -135.9493 -123.1483 -1.5645 -15.1460 -6.7641

JOB |

Energies

Energy Value Units
SCF Done: -989.089418406 Eh
Zero-point correction 0.263532 Eh
Thermal correction to Energy 0.283027 Eh
Thermal correction to Enthalpy 0.283972 Eh
Thermal correction to Gibbs Free Energy 0.213929 Eh
Sum of electronic and zero-point Energies -988.825887 Eh
Sum of electronic and thermal Energies -988.806391 Eh
Sum of electronic and thermal Enthalpies -988.805447 Eh
Sum of electronic and thermal Free Energies -988.875489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9913 2.8591 3.3595 7.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9747 -138.0051 -122.7544 3.0430 15.1050 -5.3781

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