GENERAL INFO

Title: 000042776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 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: -789.549844950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8782 0.3594 0.3255 1.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0387 -104.2936 -107.5604 -4.4622 1.2944 -3.9529

JOB |

Energies

Energy Value Units
SCF Done: -789.549733944 Eh
Zero-point correction 0.349968 Eh
Thermal correction to Energy 0.369357 Eh
Thermal correction to Enthalpy 0.370301 Eh
Thermal correction to Gibbs Free Energy 0.299582 Eh
Sum of electronic and zero-point Energies -789.199766 Eh
Sum of electronic and thermal Energies -789.180377 Eh
Sum of electronic and thermal Enthalpies -789.179433 Eh
Sum of electronic and thermal Free Energies -789.250152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8648 0.5024 0.1843 1.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4917 -105.0285 -107.8086 -5.3544 1.9326 -3.4251

Report data Creative Commons License
This HTML file Creative Commons License