GENERAL INFO

Title: 000213940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
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: -788.255288742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3888 -1.1393 -1.8612 3.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9111 -110.0834 -112.4824 -2.1543 -2.5676 -5.4095

JOB |

Energies

Energy Value Units
SCF Done: -788.255265700 Eh
Zero-point correction 0.329647 Eh
Thermal correction to Energy 0.347820 Eh
Thermal correction to Enthalpy 0.348764 Eh
Thermal correction to Gibbs Free Energy 0.280322 Eh
Sum of electronic and zero-point Energies -787.925619 Eh
Sum of electronic and thermal Energies -787.907446 Eh
Sum of electronic and thermal Enthalpies -787.906502 Eh
Sum of electronic and thermal Free Energies -787.974944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7880 2.1907 1.5733 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8045 -111.1866 -108.1279 7.4287 3.9397 -3.6561

Report data Creative Commons License
This HTML file Creative Commons License