GENERAL INFO

Title: 000048979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -981.240059881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6023 -1.5396 2.5090 3.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6419 -126.0419 -134.5059 -12.5882 5.8142 1.9755

JOB |

Energies

Energy Value Units
SCF Done: -981.239949012 Eh
Zero-point correction 0.418213 Eh
Thermal correction to Energy 0.441082 Eh
Thermal correction to Enthalpy 0.442027 Eh
Thermal correction to Gibbs Free Energy 0.362440 Eh
Sum of electronic and zero-point Energies -980.821736 Eh
Sum of electronic and thermal Energies -980.798867 Eh
Sum of electronic and thermal Enthalpies -980.797922 Eh
Sum of electronic and thermal Free Energies -980.877509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5748 0.6024 -2.8969 3.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5493 -128.0517 -132.2268 5.0431 13.3335 4.1151

Report data Creative Commons License
This HTML file Creative Commons License