GENERAL INFO

Title: 000200730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 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: -1016.47059667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1597 -2.0717 -3.4029 3.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3204 -132.3603 -148.5082 -5.5792 -8.4854 0.2231

JOB |

Energies

Energy Value Units
SCF Done: -1016.47054199 Eh
Zero-point correction 0.436261 Eh
Thermal correction to Energy 0.458692 Eh
Thermal correction to Enthalpy 0.459636 Eh
Thermal correction to Gibbs Free Energy 0.384203 Eh
Sum of electronic and zero-point Energies -1016.034281 Eh
Sum of electronic and thermal Energies -1016.011850 Eh
Sum of electronic and thermal Enthalpies -1016.010906 Eh
Sum of electronic and thermal Free Energies -1016.086339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2394 2.0117 3.4340 3.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7907 -131.8388 -148.9973 6.3989 7.6847 0.6212

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