GENERAL INFO

Title: 000062208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 4
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: -1008.77304317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5476 -1.1243 -0.0221 3.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4477 -122.2231 -126.3723 -1.3607 0.1143 0.0776

JOB |

Energies

Energy Value Units
SCF Done: -1008.77304030 Eh
Zero-point correction 0.321504 Eh
Thermal correction to Energy 0.342872 Eh
Thermal correction to Enthalpy 0.343817 Eh
Thermal correction to Gibbs Free Energy 0.266502 Eh
Sum of electronic and zero-point Energies -1008.451537 Eh
Sum of electronic and thermal Energies -1008.430168 Eh
Sum of electronic and thermal Enthalpies -1008.429224 Eh
Sum of electronic and thermal Free Energies -1008.506538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5448 1.1332 -0.0084 3.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4114 -122.2545 -126.3736 -1.8382 -0.1109 -0.0358

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