GENERAL INFO

Title: 000270610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O4
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: -990.281046575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7643 -5.7042 -1.1516 6.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9113 -147.5219 -122.1341 4.6012 -7.0776 -4.5803

JOB |

Energies

Energy Value Units
SCF Done: -990.281074820 Eh
Zero-point correction 0.287954 Eh
Thermal correction to Energy 0.306685 Eh
Thermal correction to Enthalpy 0.307629 Eh
Thermal correction to Gibbs Free Energy 0.239202 Eh
Sum of electronic and zero-point Energies -989.993121 Eh
Sum of electronic and thermal Energies -989.974390 Eh
Sum of electronic and thermal Enthalpies -989.973446 Eh
Sum of electronic and thermal Free Energies -990.041873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6922 -5.8137 0.7774 6.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6581 -147.4856 -123.5627 -2.3956 -1.7465 4.5063

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