GENERAL INFO

Title: 000291306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O
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: -843.388250098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8587 3.0640 -0.8476 3.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1682 -116.2105 -120.6390 4.8928 4.4231 0.7314

JOB |

Energies

Energy Value Units
SCF Done: -843.388249342 Eh
Zero-point correction 0.335833 Eh
Thermal correction to Energy 0.352274 Eh
Thermal correction to Enthalpy 0.353218 Eh
Thermal correction to Gibbs Free Energy 0.291107 Eh
Sum of electronic and zero-point Energies -843.052416 Eh
Sum of electronic and thermal Energies -843.035975 Eh
Sum of electronic and thermal Enthalpies -843.035031 Eh
Sum of electronic and thermal Free Energies -843.097143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8573 3.0645 0.8487 3.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9563 -116.1374 -120.7224 -5.5387 4.0834 -0.7761

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