GENERAL INFO

Title: 000121431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 2 O 4
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: -1152.07244916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0560 -1.1140 -1.7581 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3294 -150.2573 -151.0087 -6.4504 -19.6773 -4.3282

JOB |

Energies

Energy Value Units
SCF Done: -1152.07243360 Eh
Zero-point correction 0.484660 Eh
Thermal correction to Energy 0.514649 Eh
Thermal correction to Enthalpy 0.515594 Eh
Thermal correction to Gibbs Free Energy 0.419633 Eh
Sum of electronic and zero-point Energies -1151.587774 Eh
Sum of electronic and thermal Energies -1151.557784 Eh
Sum of electronic and thermal Enthalpies -1151.556840 Eh
Sum of electronic and thermal Free Energies -1151.652801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0229 -1.1808 1.7531 2.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2065 -150.0264 -151.0637 6.5023 -19.5184 3.8659

Report data Creative Commons License
This HTML file Creative Commons License