GENERAL INFO

Title: 000169014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 1
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: -767.307585630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1833 -3.8336 2.0521 6.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3037 -110.1666 -107.8520 12.6313 -2.3182 3.1803

JOB |

Energies

Energy Value Units
SCF Done: -767.307610248 Eh
Zero-point correction 0.326894 Eh
Thermal correction to Energy 0.341160 Eh
Thermal correction to Enthalpy 0.342104 Eh
Thermal correction to Gibbs Free Energy 0.286390 Eh
Sum of electronic and zero-point Energies -766.980716 Eh
Sum of electronic and thermal Energies -766.966450 Eh
Sum of electronic and thermal Enthalpies -766.965506 Eh
Sum of electronic and thermal Free Energies -767.021220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0577 3.9605 2.0640 6.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4474 -110.9663 -107.8292 12.9488 2.3793 -3.2914

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