GENERAL INFO

Title: 000003809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1701
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: -895.542746923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7949 -3.5021 -3.4170 9.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4360 -118.2725 -109.0389 -12.5097 8.2596 0.7303

JOB |

Energies

Energy Value Units
SCF Done: -895.542793760 Eh
Zero-point correction 0.309595 Eh
Thermal correction to Energy 0.329354 Eh
Thermal correction to Enthalpy 0.330299 Eh
Thermal correction to Gibbs Free Energy 0.258542 Eh
Sum of electronic and zero-point Energies -895.233198 Eh
Sum of electronic and thermal Energies -895.213439 Eh
Sum of electronic and thermal Enthalpies -895.212495 Eh
Sum of electronic and thermal Free Energies -895.284251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0677 2.2509 -3.8123 9.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9400 -118.2202 -109.1026 -13.8615 -3.7858 3.3144

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