GENERAL INFO

Title: 000040697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1 O 3
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: -1021.67320980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5153 -0.8526 0.5100 1.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2980 -128.8045 -146.3392 -1.8057 1.4587 2.3295

JOB |

Energies

Energy Value Units
SCF Done: -1021.67320933 Eh
Zero-point correction 0.463749 Eh
Thermal correction to Energy 0.490650 Eh
Thermal correction to Enthalpy 0.491595 Eh
Thermal correction to Gibbs Free Energy 0.403495 Eh
Sum of electronic and zero-point Energies -1021.209460 Eh
Sum of electronic and thermal Energies -1021.182559 Eh
Sum of electronic and thermal Enthalpies -1021.181615 Eh
Sum of electronic and thermal Free Energies -1021.269715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7337 -0.7545 0.3824 1.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7812 -130.5426 -145.0142 -0.7171 0.3783 5.2063

Report data Creative Commons License
This HTML file Creative Commons License