GENERAL INFO

Title: 000208320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 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: -935.804025265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4682 2.6319 0.4143 5.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8586 -115.7846 -126.5443 12.3330 0.8517 10.2868

JOB |

Energies

Energy Value Units
SCF Done: -935.804027230 Eh
Zero-point correction 0.345068 Eh
Thermal correction to Energy 0.365670 Eh
Thermal correction to Enthalpy 0.366614 Eh
Thermal correction to Gibbs Free Energy 0.294760 Eh
Sum of electronic and zero-point Energies -935.458959 Eh
Sum of electronic and thermal Energies -935.438357 Eh
Sum of electronic and thermal Enthalpies -935.437413 Eh
Sum of electronic and thermal Free Energies -935.509267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5845 2.4514 0.1820 5.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1212 -115.1609 -128.2378 -12.2471 -1.0611 -8.2319

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