GENERAL INFO

Title: 000039222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 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: -1037.73209873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2601 0.4018 0.8224 0.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4922 -133.8672 -139.8455 -5.4687 9.1144 -4.1472

JOB |

Energies

Energy Value Units
SCF Done: -1037.73202690 Eh
Zero-point correction 0.454723 Eh
Thermal correction to Energy 0.481470 Eh
Thermal correction to Enthalpy 0.482414 Eh
Thermal correction to Gibbs Free Energy 0.393670 Eh
Sum of electronic and zero-point Energies -1037.277304 Eh
Sum of electronic and thermal Energies -1037.250557 Eh
Sum of electronic and thermal Enthalpies -1037.249612 Eh
Sum of electronic and thermal Free Energies -1037.338357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2002 0.0986 0.9246 0.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3639 -132.2316 -142.7176 -8.0786 5.3968 -0.6977

Report data Creative Commons License
This HTML file Creative Commons License