GENERAL INFO

Title: 000014178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -908.237243277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1436 4.6670 -0.6965 6.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6562 -142.7573 -132.6098 18.4747 10.9184 0.3889

JOB |

Energies

Energy Value Units
SCF Done: -908.237152827 Eh
Zero-point correction 0.446859 Eh
Thermal correction to Energy 0.467614 Eh
Thermal correction to Enthalpy 0.468558 Eh
Thermal correction to Gibbs Free Energy 0.399843 Eh
Sum of electronic and zero-point Energies -907.790294 Eh
Sum of electronic and thermal Energies -907.769539 Eh
Sum of electronic and thermal Enthalpies -907.768595 Eh
Sum of electronic and thermal Free Energies -907.837310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0256 4.7700 -0.6906 6.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8962 -143.9319 -132.6945 19.6657 10.9625 -0.0612

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