GENERAL INFO

Title: 000026886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -942.705477627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9349 2.2541 -1.7467 4.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2787 -125.6452 -143.3230 -6.3194 5.2341 -1.7993

JOB |

Energies

Energy Value Units
SCF Done: -942.705443047 Eh
Zero-point correction 0.383591 Eh
Thermal correction to Energy 0.404416 Eh
Thermal correction to Enthalpy 0.405360 Eh
Thermal correction to Gibbs Free Energy 0.329649 Eh
Sum of electronic and zero-point Energies -942.321852 Eh
Sum of electronic and thermal Energies -942.301027 Eh
Sum of electronic and thermal Enthalpies -942.300083 Eh
Sum of electronic and thermal Free Energies -942.375794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9267 -2.5201 -1.3504 4.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4383 -125.4323 -143.5983 -7.1163 -3.7913 -1.1284

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