GENERAL INFO

Title: 000049756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -729.220826621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5077 -1.2012 -0.2807 1.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5601 -79.5166 -105.9263 -6.7139 1.0966 3.9737

JOB |

Energies

Energy Value Units
SCF Done: -729.220828550 Eh
Zero-point correction 0.312847 Eh
Thermal correction to Energy 0.330898 Eh
Thermal correction to Enthalpy 0.331842 Eh
Thermal correction to Gibbs Free Energy 0.265510 Eh
Sum of electronic and zero-point Energies -728.907982 Eh
Sum of electronic and thermal Energies -728.889931 Eh
Sum of electronic and thermal Enthalpies -728.888986 Eh
Sum of electronic and thermal Free Energies -728.955318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4910 1.2236 0.2741 1.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7631 -79.5732 -105.9085 7.1964 -0.9868 4.1774

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