GENERAL INFO

Title: 000050832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1001.85466322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6079 -0.7180 -1.7773 4.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4975 -142.4822 -144.2488 1.5185 -7.9857 -1.8220

JOB |

Energies

Energy Value Units
SCF Done: -1001.85462428 Eh
Zero-point correction 0.478858 Eh
Thermal correction to Energy 0.506025 Eh
Thermal correction to Enthalpy 0.506969 Eh
Thermal correction to Gibbs Free Energy 0.416183 Eh
Sum of electronic and zero-point Energies -1001.375766 Eh
Sum of electronic and thermal Energies -1001.348599 Eh
Sum of electronic and thermal Enthalpies -1001.347655 Eh
Sum of electronic and thermal Free Energies -1001.438442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4154 -0.9496 -2.0306 4.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7272 -141.1813 -144.2554 -6.7356 -10.1049 0.3581

Report data Creative Commons License
This HTML file Creative Commons License