GENERAL INFO

Title: 000107697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -983.346834025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4186 -2.3938 0.5230 2.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1717 -133.4628 -137.2609 3.1734 -7.1072 -4.7713

JOB |

Energies

Energy Value Units
SCF Done: -983.346868818 Eh
Zero-point correction 0.447659 Eh
Thermal correction to Energy 0.470533 Eh
Thermal correction to Enthalpy 0.471478 Eh
Thermal correction to Gibbs Free Energy 0.397698 Eh
Sum of electronic and zero-point Energies -982.899209 Eh
Sum of electronic and thermal Energies -982.876335 Eh
Sum of electronic and thermal Enthalpies -982.875391 Eh
Sum of electronic and thermal Free Energies -982.949171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4207 -2.4176 0.3877 2.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3329 -132.6529 -137.7743 3.5829 -6.9934 -4.4942

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