GENERAL INFO

Title: 000033752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -961.140163746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6691 3.4185 0.0969 3.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7451 -137.1606 -126.3176 -8.2013 1.8715 4.7390

JOB |

Energies

Energy Value Units
SCF Done: -961.140151809 Eh
Zero-point correction 0.413179 Eh
Thermal correction to Energy 0.436133 Eh
Thermal correction to Enthalpy 0.437078 Eh
Thermal correction to Gibbs Free Energy 0.358146 Eh
Sum of electronic and zero-point Energies -960.726973 Eh
Sum of electronic and thermal Energies -960.704018 Eh
Sum of electronic and thermal Enthalpies -960.703074 Eh
Sum of electronic and thermal Free Energies -960.782006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0954 3.5981 -0.5765 3.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7822 -140.5767 -125.1031 6.7403 0.3918 -3.4774

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