GENERAL INFO

Title: 000203236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -881.681057732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1892 3.2469 0.7344 3.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6028 -124.3854 -120.9528 17.8242 0.8830 -0.8670

JOB |

Energies

Energy Value Units
SCF Done: -881.681062219 Eh
Zero-point correction 0.355713 Eh
Thermal correction to Energy 0.374611 Eh
Thermal correction to Enthalpy 0.375555 Eh
Thermal correction to Gibbs Free Energy 0.305844 Eh
Sum of electronic and zero-point Energies -881.325349 Eh
Sum of electronic and thermal Energies -881.306452 Eh
Sum of electronic and thermal Enthalpies -881.305508 Eh
Sum of electronic and thermal Free Energies -881.375218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1209 -3.2693 0.6442 3.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9108 -124.8127 -120.7878 17.3090 -0.3338 0.4786

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