GENERAL INFO

Title: 000107805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -935.572611582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6424 1.6490 2.8484 6.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3572 -114.4158 -136.5687 11.5878 6.4794 2.9995

JOB |

Energies

Energy Value Units
SCF Done: -935.572590984 Eh
Zero-point correction 0.332403 Eh
Thermal correction to Energy 0.351930 Eh
Thermal correction to Enthalpy 0.352874 Eh
Thermal correction to Gibbs Free Energy 0.282337 Eh
Sum of electronic and zero-point Energies -935.240188 Eh
Sum of electronic and thermal Energies -935.220661 Eh
Sum of electronic and thermal Enthalpies -935.219717 Eh
Sum of electronic and thermal Free Energies -935.290254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4987 -3.1657 1.5528 6.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8587 -116.5155 -135.3848 10.8127 -2.2569 4.3377

Report data Creative Commons License
This HTML file Creative Commons License