GENERAL INFO

Title: 000299382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O2
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: -804.388354854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5156 0.0129 0.0021 0.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6400 -106.9709 -119.2856 0.0314 0.0078 11.4982

JOB |

Energies

Energy Value Units
SCF Done: -804.388359311 Eh
Zero-point correction 0.315380 Eh
Thermal correction to Energy 0.335133 Eh
Thermal correction to Enthalpy 0.336078 Eh
Thermal correction to Gibbs Free Energy 0.265229 Eh
Sum of electronic and zero-point Energies -804.072979 Eh
Sum of electronic and thermal Energies -804.053226 Eh
Sum of electronic and thermal Enthalpies -804.052282 Eh
Sum of electronic and thermal Free Energies -804.123131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5152 0.0127 -0.0026 0.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7104 -107.9969 -118.2602 -0.0338 0.0145 -11.9910

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