GENERAL INFO

Title: 000278027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177287
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: -989.053642733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7356 -0.9926 -0.1085 2.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0001 -132.2293 -125.6068 33.4114 -1.6992 -1.6219

JOB |

Energies

Energy Value Units
SCF Done: -989.053641615 Eh
Zero-point correction 0.263242 Eh
Thermal correction to Energy 0.282353 Eh
Thermal correction to Enthalpy 0.283297 Eh
Thermal correction to Gibbs Free Energy 0.212439 Eh
Sum of electronic and zero-point Energies -988.790399 Eh
Sum of electronic and thermal Energies -988.771289 Eh
Sum of electronic and thermal Enthalpies -988.770345 Eh
Sum of electronic and thermal Free Energies -988.841203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7794 0.9175 -0.0214 2.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9356 -129.2145 -125.6893 35.0152 -0.8297 -0.0839

Report data Creative Commons License
This HTML file Creative Commons License