GENERAL INFO

Title: 000006009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 1
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: -744.038164914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0729 4.7414 0.1495 4.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1356 -96.7818 -99.7913 1.9859 0.6815 -0.6107

JOB |

Energies

Energy Value Units
SCF Done: -744.038201127 Eh
Zero-point correction 0.278407 Eh
Thermal correction to Energy 0.295538 Eh
Thermal correction to Enthalpy 0.296482 Eh
Thermal correction to Gibbs Free Energy 0.233704 Eh
Sum of electronic and zero-point Energies -743.759794 Eh
Sum of electronic and thermal Energies -743.742663 Eh
Sum of electronic and thermal Enthalpies -743.741719 Eh
Sum of electronic and thermal Free Energies -743.804497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0729 4.7103 -0.5600 4.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1653 -97.1003 -99.8437 -1.0710 1.0657 0.4729

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