GENERAL INFO

Title: 000248614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O4
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: -987.913349828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0864 -1.6009 1.3159 2.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9227 -132.0739 -124.5982 -9.4178 -3.3055 -2.2666

JOB |

Energies

Energy Value Units
SCF Done: -987.913350211 Eh
Zero-point correction 0.242517 Eh
Thermal correction to Energy 0.259671 Eh
Thermal correction to Enthalpy 0.260615 Eh
Thermal correction to Gibbs Free Energy 0.197021 Eh
Sum of electronic and zero-point Energies -987.670833 Eh
Sum of electronic and thermal Energies -987.653679 Eh
Sum of electronic and thermal Enthalpies -987.652735 Eh
Sum of electronic and thermal Free Energies -987.716330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0850 -1.5980 -1.3206 2.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6776 -132.1543 -124.5763 9.2797 -3.5039 2.1986

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