GENERAL INFO

Title: 000052214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 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: -784.486686040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4855 -3.4662 0.5470 3.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2313 -98.3284 -112.6254 -9.6320 -6.1079 0.6480

JOB |

Energies

Energy Value Units
SCF Done: -784.486673938 Eh
Zero-point correction 0.330939 Eh
Thermal correction to Energy 0.349447 Eh
Thermal correction to Enthalpy 0.350391 Eh
Thermal correction to Gibbs Free Energy 0.282020 Eh
Sum of electronic and zero-point Energies -784.155735 Eh
Sum of electronic and thermal Energies -784.137227 Eh
Sum of electronic and thermal Enthalpies -784.136282 Eh
Sum of electronic and thermal Free Energies -784.204654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4943 3.4425 0.6607 3.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6845 -98.5802 -112.7710 -10.0270 5.3593 -0.0601

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