GENERAL INFO

Title: 000299594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187940
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: -804.409348984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7959 -4.5351 -1.4616 5.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9635 -109.0926 -109.6628 -3.5052 -6.5033 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -804.409342975 Eh
Zero-point correction 0.320934 Eh
Thermal correction to Energy 0.338921 Eh
Thermal correction to Enthalpy 0.339865 Eh
Thermal correction to Gibbs Free Energy 0.272352 Eh
Sum of electronic and zero-point Energies -804.088409 Eh
Sum of electronic and thermal Energies -804.070422 Eh
Sum of electronic and thermal Enthalpies -804.069478 Eh
Sum of electronic and thermal Free Energies -804.136991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9890 4.6099 0.8498 5.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0279 -109.5936 -109.7597 2.6355 5.6101 -0.2518

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