GENERAL INFO

Title: 000200046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 2
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: -858.484968327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3755 -0.3488 -1.0148 2.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6595 -123.0491 -88.4423 -2.6109 -0.3856 -3.0120

JOB |

Energies

Energy Value Units
SCF Done: -858.484930804 Eh
Zero-point correction 0.314101 Eh
Thermal correction to Energy 0.333280 Eh
Thermal correction to Enthalpy 0.334224 Eh
Thermal correction to Gibbs Free Energy 0.264384 Eh
Sum of electronic and zero-point Energies -858.170830 Eh
Sum of electronic and thermal Energies -858.151651 Eh
Sum of electronic and thermal Enthalpies -858.150707 Eh
Sum of electronic and thermal Free Energies -858.220547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6747 -1.6892 1.0670 2.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5019 -90.6366 -120.2759 6.6802 6.3149 2.1599

Report data Creative Commons License
This HTML file Creative Commons License