GENERAL INFO

Title: 000001921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 3
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: -895.582782053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6244 -3.2835 -1.6501 6.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6945 -120.2327 -114.7317 -4.1796 -1.3298 -5.6141

JOB |

Energies

Energy Value Units
SCF Done: -895.582762352 Eh
Zero-point correction 0.310580 Eh
Thermal correction to Energy 0.330675 Eh
Thermal correction to Enthalpy 0.331620 Eh
Thermal correction to Gibbs Free Energy 0.259574 Eh
Sum of electronic and zero-point Energies -895.272182 Eh
Sum of electronic and thermal Energies -895.252087 Eh
Sum of electronic and thermal Enthalpies -895.251143 Eh
Sum of electronic and thermal Free Energies -895.323188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2048 -5.0536 -1.3843 6.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2204 -116.7011 -113.9848 -10.5540 -2.7090 -4.6632

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