GENERAL INFO

Title: 000042663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -866.590041978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4937 -0.4105 1.2042 1.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0189 -115.7416 -123.3689 -1.8518 3.6802 -2.2172

JOB |

Energies

Energy Value Units
SCF Done: -866.590121065 Eh
Zero-point correction 0.372372 Eh
Thermal correction to Energy 0.391701 Eh
Thermal correction to Enthalpy 0.392645 Eh
Thermal correction to Gibbs Free Energy 0.323475 Eh
Sum of electronic and zero-point Energies -866.217749 Eh
Sum of electronic and thermal Energies -866.198421 Eh
Sum of electronic and thermal Enthalpies -866.197476 Eh
Sum of electronic and thermal Free Energies -866.266646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5438 -0.2243 -1.1899 1.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7725 -115.0939 -123.4178 1.2063 3.3867 2.6762

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