GENERAL INFO

Title: 000003100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -789.274850947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0122 1.6391 0.8848 2.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9451 -107.2892 -109.1632 -2.3164 0.5368 2.6023

JOB |

Energies

Energy Value Units
SCF Done: -789.274777670 Eh
Zero-point correction 0.336209 Eh
Thermal correction to Energy 0.353984 Eh
Thermal correction to Enthalpy 0.354929 Eh
Thermal correction to Gibbs Free Energy 0.287676 Eh
Sum of electronic and zero-point Energies -788.938569 Eh
Sum of electronic and thermal Energies -788.920793 Eh
Sum of electronic and thermal Enthalpies -788.919849 Eh
Sum of electronic and thermal Free Energies -788.987101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6219 -1.9309 -0.6147 2.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3535 -107.6518 -109.8664 1.4057 0.2279 2.3843

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