GENERAL INFO

Title: 000210084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 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: -864.413130794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9239 -0.1624 -1.7841 2.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2972 -110.6511 -118.2545 0.2934 2.2775 1.9127

JOB |

Energies

Energy Value Units
SCF Done: -864.413127022 Eh
Zero-point correction 0.340432 Eh
Thermal correction to Energy 0.360036 Eh
Thermal correction to Enthalpy 0.360980 Eh
Thermal correction to Gibbs Free Energy 0.291410 Eh
Sum of electronic and zero-point Energies -864.072695 Eh
Sum of electronic and thermal Energies -864.053091 Eh
Sum of electronic and thermal Enthalpies -864.052147 Eh
Sum of electronic and thermal Free Energies -864.121717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9146 0.1653 1.7937 2.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8724 -110.6807 -118.2752 -0.2725 -2.0283 1.9659

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