GENERAL INFO

Title: 000004915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -707.194699000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1419 -3.4088 -1.9337 4.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2044 -95.2549 -97.6758 13.3565 -7.0588 -1.0773

JOB |

Energies

Energy Value Units
SCF Done: -707.194716032 Eh
Zero-point correction 0.295491 Eh
Thermal correction to Energy 0.313209 Eh
Thermal correction to Enthalpy 0.314153 Eh
Thermal correction to Gibbs Free Energy 0.247536 Eh
Sum of electronic and zero-point Energies -706.899225 Eh
Sum of electronic and thermal Energies -706.881507 Eh
Sum of electronic and thermal Enthalpies -706.880563 Eh
Sum of electronic and thermal Free Energies -706.947180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1435 -3.5440 -1.6711 4.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8377 -95.7490 -97.8279 12.8643 -7.6692 -1.1210

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