GENERAL INFO

Title: 000291892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H31NO3
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: -983.603171359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1389 -1.5625 6.9508 7.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7988 -126.3793 -151.6130 6.3437 -32.4786 5.1032

JOB |

Energies

Energy Value Units
SCF Done: -983.603110532 Eh
Zero-point correction 0.459251 Eh
Thermal correction to Energy 0.485743 Eh
Thermal correction to Enthalpy 0.486687 Eh
Thermal correction to Gibbs Free Energy 0.396252 Eh
Sum of electronic and zero-point Energies -983.143860 Eh
Sum of electronic and thermal Energies -983.117367 Eh
Sum of electronic and thermal Enthalpies -983.116423 Eh
Sum of electronic and thermal Free Energies -983.206859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0232 -2.6084 -6.6831 7.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6476 -128.3300 -149.8444 -12.2505 -34.3598 -8.4989

Report data Creative Commons License
This HTML file Creative Commons License