GENERAL INFO

Title: 000210004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -943.878168300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2287 -0.6011 1.2703 1.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1653 -134.6048 -132.6049 2.1673 0.1252 -1.4698

JOB |

Energies

Energy Value Units
SCF Done: -943.878171686 Eh
Zero-point correction 0.405740 Eh
Thermal correction to Energy 0.427111 Eh
Thermal correction to Enthalpy 0.428055 Eh
Thermal correction to Gibbs Free Energy 0.354494 Eh
Sum of electronic and zero-point Energies -943.472432 Eh
Sum of electronic and thermal Energies -943.451061 Eh
Sum of electronic and thermal Enthalpies -943.450117 Eh
Sum of electronic and thermal Free Energies -943.523678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1821 -0.7452 1.2373 1.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6014 -134.3433 -132.7731 2.0465 0.4393 -1.4605

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