GENERAL INFO

Title: 000202684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -962.749333562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7594 -6.1753 -0.3480 9.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8697 -93.7915 -117.7555 20.8066 0.2595 -1.4800

JOB |

Energies

Energy Value Units
SCF Done: -962.749271028 Eh
Zero-point correction 0.452254 Eh
Thermal correction to Energy 0.476194 Eh
Thermal correction to Enthalpy 0.477139 Eh
Thermal correction to Gibbs Free Energy 0.398809 Eh
Sum of electronic and zero-point Energies -962.297017 Eh
Sum of electronic and thermal Energies -962.273077 Eh
Sum of electronic and thermal Enthalpies -962.272132 Eh
Sum of electronic and thermal Free Energies -962.350462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7408 -5.2654 -0.5212 8.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8819 -100.2416 -116.4827 -19.3167 -3.7423 4.9079

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