GENERAL INFO

Title: 000192046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -880.515407523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3158 0.7163 -1.6526 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0669 -113.2318 -107.7073 10.5773 -6.3756 4.1380

JOB |

Energies

Energy Value Units
SCF Done: -880.515374725 Eh
Zero-point correction 0.331279 Eh
Thermal correction to Energy 0.350231 Eh
Thermal correction to Enthalpy 0.351175 Eh
Thermal correction to Gibbs Free Energy 0.283470 Eh
Sum of electronic and zero-point Energies -880.184096 Eh
Sum of electronic and thermal Energies -880.165144 Eh
Sum of electronic and thermal Enthalpies -880.164200 Eh
Sum of electronic and thermal Free Energies -880.231905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1338 -0.9855 -1.5350 1.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7844 -111.9660 -106.5008 10.0095 3.7091 -2.1072

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