GENERAL INFO

Title: 000264926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -880.522476690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7150 1.2004 -0.1851 2.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5271 -124.0952 -119.5544 -11.7515 -5.1907 12.6569

JOB |

Energies

Energy Value Units
SCF Done: -880.522494410 Eh
Zero-point correction 0.329207 Eh
Thermal correction to Energy 0.349105 Eh
Thermal correction to Enthalpy 0.350050 Eh
Thermal correction to Gibbs Free Energy 0.279411 Eh
Sum of electronic and zero-point Energies -880.193288 Eh
Sum of electronic and thermal Energies -880.173389 Eh
Sum of electronic and thermal Enthalpies -880.172445 Eh
Sum of electronic and thermal Free Energies -880.243083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6814 -1.2568 -0.1058 2.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4030 -123.6461 -121.4617 -11.7181 3.2443 -11.6262

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