GENERAL INFO

Title: 000299324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N2O2
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: -886.522698408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6160 3.2141 -1.6404 5.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5545 -127.3647 -124.8733 11.7707 -10.9392 -4.0597

JOB |

Energies

Energy Value Units
SCF Done: -886.522661886 Eh
Zero-point correction 0.441717 Eh
Thermal correction to Energy 0.464647 Eh
Thermal correction to Enthalpy 0.465591 Eh
Thermal correction to Gibbs Free Energy 0.385159 Eh
Sum of electronic and zero-point Energies -886.080945 Eh
Sum of electronic and thermal Energies -886.058015 Eh
Sum of electronic and thermal Enthalpies -886.057071 Eh
Sum of electronic and thermal Free Energies -886.137503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5992 -2.9030 2.1710 5.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9116 -128.6418 -124.0442 -10.5148 13.7116 -3.2397

Report data Creative Commons License
This HTML file Creative Commons License