GENERAL INFO

Title: 000037473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -982.198045873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2934 3.1032 -1.1906 3.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5145 -143.7693 -133.0190 -15.0510 0.4879 1.6921

JOB |

Energies

Energy Value Units
SCF Done: -982.198016948 Eh
Zero-point correction 0.430912 Eh
Thermal correction to Energy 0.451485 Eh
Thermal correction to Enthalpy 0.452429 Eh
Thermal correction to Gibbs Free Energy 0.380978 Eh
Sum of electronic and zero-point Energies -981.767105 Eh
Sum of electronic and thermal Energies -981.746532 Eh
Sum of electronic and thermal Enthalpies -981.745588 Eh
Sum of electronic and thermal Free Energies -981.817039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3739 1.7996 2.7838 3.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0345 -134.3995 -142.9137 -3.8050 -14.3553 -4.1433

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