GENERAL INFO

Title: 000206879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123793
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: -990.337663443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3773 -0.5427 1.8109 3.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3396 -115.7406 -127.0972 13.3725 1.5646 -1.5534

JOB |

Energies

Energy Value Units
SCF Done: -990.337587719 Eh
Zero-point correction 0.290331 Eh
Thermal correction to Energy 0.308953 Eh
Thermal correction to Enthalpy 0.309898 Eh
Thermal correction to Gibbs Free Energy 0.243364 Eh
Sum of electronic and zero-point Energies -990.047257 Eh
Sum of electronic and thermal Energies -990.028634 Eh
Sum of electronic and thermal Enthalpies -990.027690 Eh
Sum of electronic and thermal Free Energies -990.094224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3209 0.0521 1.9860 3.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1071 -116.7548 -126.2010 13.2486 1.6621 3.7257

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