GENERAL INFO

Title: 000003631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 1
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: -805.362442646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0329 0.1117 -0.4416 5.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2618 -108.6594 -99.9919 3.1397 2.0090 2.8104

JOB |

Energies

Energy Value Units
SCF Done: -805.362466517 Eh
Zero-point correction 0.330472 Eh
Thermal correction to Energy 0.346269 Eh
Thermal correction to Enthalpy 0.347213 Eh
Thermal correction to Gibbs Free Energy 0.288879 Eh
Sum of electronic and zero-point Energies -805.031995 Eh
Sum of electronic and thermal Energies -805.016198 Eh
Sum of electronic and thermal Enthalpies -805.015254 Eh
Sum of electronic and thermal Free Energies -805.073587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0155 0.1075 0.6122 5.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0460 -108.5473 -99.8273 -1.3307 -0.2806 2.8016

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