GENERAL INFO

Title: 000239541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O2
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: -880.422528913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.2950 0.0012 2.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0973 -109.4354 -130.8712 0.0175 -28.9440 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -880.422524544 Eh
Zero-point correction 0.326529 Eh
Thermal correction to Energy 0.347087 Eh
Thermal correction to Enthalpy 0.348031 Eh
Thermal correction to Gibbs Free Energy 0.272949 Eh
Sum of electronic and zero-point Energies -880.095996 Eh
Sum of electronic and thermal Energies -880.075437 Eh
Sum of electronic and thermal Enthalpies -880.074493 Eh
Sum of electronic and thermal Free Energies -880.149575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 2.2951 0.0020 2.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2593 -109.3229 -129.7102 0.0208 -29.1561 0.0144

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