GENERAL INFO

Title: 000026960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -783.254666120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0536 4.5455 2.2956 5.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9927 -107.3096 -110.6648 -10.9230 -11.9761 1.4430

JOB |

Energies

Energy Value Units
SCF Done: -783.254660759 Eh
Zero-point correction 0.306355 Eh
Thermal correction to Energy 0.324617 Eh
Thermal correction to Enthalpy 0.325561 Eh
Thermal correction to Gibbs Free Energy 0.255097 Eh
Sum of electronic and zero-point Energies -782.948306 Eh
Sum of electronic and thermal Energies -782.930044 Eh
Sum of electronic and thermal Enthalpies -782.929100 Eh
Sum of electronic and thermal Free Energies -782.999564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9640 5.1419 0.1643 5.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1391 -107.2228 -111.1098 16.6483 -4.6886 -0.4571

Report data Creative Commons License
This HTML file Creative Commons License