GENERAL INFO

Title: 000233225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O
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: -729.164847231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4785 0.5903 -1.8418 2.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5181 -97.6389 -102.8660 3.0958 0.0211 1.8368

JOB |

Energies

Energy Value Units
SCF Done: -729.164850794 Eh
Zero-point correction 0.313935 Eh
Thermal correction to Energy 0.330651 Eh
Thermal correction to Enthalpy 0.331595 Eh
Thermal correction to Gibbs Free Energy 0.269471 Eh
Sum of electronic and zero-point Energies -728.850916 Eh
Sum of electronic and thermal Energies -728.834200 Eh
Sum of electronic and thermal Enthalpies -728.833256 Eh
Sum of electronic and thermal Free Energies -728.895380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4801 -0.6531 1.8192 2.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7149 -97.7216 -102.8990 -3.0921 0.0860 1.9105

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