GENERAL INFO

Title: 000198034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -573.471880951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5687 -2.4840 1.8015 4.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7489 -65.3028 -78.6792 -7.7710 0.9184 -0.2914

JOB |

Energies

Energy Value Units
SCF Done: -573.471887455 Eh
Zero-point correction 0.224661 Eh
Thermal correction to Energy 0.238409 Eh
Thermal correction to Enthalpy 0.239353 Eh
Thermal correction to Gibbs Free Energy 0.180216 Eh
Sum of electronic and zero-point Energies -573.247227 Eh
Sum of electronic and thermal Energies -573.233478 Eh
Sum of electronic and thermal Enthalpies -573.232534 Eh
Sum of electronic and thermal Free Energies -573.291672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5662 2.5262 -1.7467 4.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3375 -65.2659 -78.8983 7.3438 -0.8597 0.7622

Report data Creative Commons License
This HTML file Creative Commons License