GENERAL INFO

Title: 000156278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 2
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: -842.366311852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8479 2.7081 0.3618 2.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1922 -103.6806 -113.7506 2.0512 -0.4956 2.5579

JOB |

Energies

Energy Value Units
SCF Done: -842.366258980 Eh
Zero-point correction 0.323251 Eh
Thermal correction to Energy 0.342738 Eh
Thermal correction to Enthalpy 0.343682 Eh
Thermal correction to Gibbs Free Energy 0.273592 Eh
Sum of electronic and zero-point Energies -842.043008 Eh
Sum of electronic and thermal Energies -842.023521 Eh
Sum of electronic and thermal Enthalpies -842.022577 Eh
Sum of electronic and thermal Free Energies -842.092667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8861 2.5927 0.8244 2.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1128 -104.9723 -112.5743 1.8924 0.1739 4.1190

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