GENERAL INFO

Title: 000259820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159961
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: -989.100132159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0130 -6.2899 -0.1108 10.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6181 -114.1796 -126.7688 11.6960 0.1505 -3.4924

JOB |

Energies

Energy Value Units
SCF Done: -989.100109459 Eh
Zero-point correction 0.264768 Eh
Thermal correction to Energy 0.283312 Eh
Thermal correction to Enthalpy 0.284257 Eh
Thermal correction to Gibbs Free Energy 0.215651 Eh
Sum of electronic and zero-point Energies -988.835342 Eh
Sum of electronic and thermal Energies -988.816797 Eh
Sum of electronic and thermal Enthalpies -988.815853 Eh
Sum of electronic and thermal Free Energies -988.884458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1528 6.0797 -0.5973 10.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6834 -113.9624 -126.4446 -10.8863 1.2642 -3.6067

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