GENERAL INFO

Title: 000037434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 O 2
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: -960.197964452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9514 -0.0557 5.1912 5.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0267 -138.6081 -133.9584 8.9965 7.8031 -0.1632

JOB |

Energies

Energy Value Units
SCF Done: -960.197954651 Eh
Zero-point correction 0.411074 Eh
Thermal correction to Energy 0.431811 Eh
Thermal correction to Enthalpy 0.432756 Eh
Thermal correction to Gibbs Free Energy 0.361491 Eh
Sum of electronic and zero-point Energies -959.786881 Eh
Sum of electronic and thermal Energies -959.766143 Eh
Sum of electronic and thermal Enthalpies -959.765199 Eh
Sum of electronic and thermal Free Energies -959.836464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9799 0.1170 -5.1740 5.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4468 -137.7436 -134.4372 -10.8538 -8.2057 0.4203

Report data Creative Commons License
This HTML file Creative Commons License