GENERAL INFO

Title: 000058009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 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: -766.344645527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9017 -2.3307 -3.9391 6.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2752 -98.5336 -100.5114 -1.7751 -13.0222 4.7557

JOB |

Energies

Energy Value Units
SCF Done: -766.344603201 Eh
Zero-point correction 0.311925 Eh
Thermal correction to Energy 0.330073 Eh
Thermal correction to Enthalpy 0.331017 Eh
Thermal correction to Gibbs Free Energy 0.262965 Eh
Sum of electronic and zero-point Energies -766.032678 Eh
Sum of electronic and thermal Energies -766.014530 Eh
Sum of electronic and thermal Enthalpies -766.013586 Eh
Sum of electronic and thermal Free Energies -766.081638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8648 3.7263 2.7111 6.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8663 -95.6416 -103.9053 6.3915 10.9473 2.2822

Report data Creative Commons License
This HTML file Creative Commons License