GENERAL INFO

Title: 000207687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -804.382240639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7402 3.5382 0.1602 3.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6680 -106.6939 -112.6081 5.8230 1.2343 -1.1741

JOB |

Energies

Energy Value Units
SCF Done: -804.382185764 Eh
Zero-point correction 0.315030 Eh
Thermal correction to Energy 0.334841 Eh
Thermal correction to Enthalpy 0.335785 Eh
Thermal correction to Gibbs Free Energy 0.265393 Eh
Sum of electronic and zero-point Energies -804.067156 Eh
Sum of electronic and thermal Energies -804.047345 Eh
Sum of electronic and thermal Enthalpies -804.046401 Eh
Sum of electronic and thermal Free Energies -804.116792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6859 3.5646 0.1555 3.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1879 -106.8268 -112.3432 -5.0774 0.7398 1.8149

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