GENERAL INFO

Title: 000165153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -981.367619666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.3934 7.5433 -2.0517 26.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
43.5928 -125.5669 -127.4567 -17.7215 -12.0683 -2.8677

JOB |

Energies

Energy Value Units
SCF Done: -981.367567519 Eh
Zero-point correction 0.414524 Eh
Thermal correction to Energy 0.437927 Eh
Thermal correction to Enthalpy 0.438872 Eh
Thermal correction to Gibbs Free Energy 0.360200 Eh
Sum of electronic and zero-point Energies -980.953043 Eh
Sum of electronic and thermal Energies -980.929640 Eh
Sum of electronic and thermal Enthalpies -980.928696 Eh
Sum of electronic and thermal Free Energies -981.007367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.1944 -6.6820 -2.6636 25.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
30.9784 -123.9403 -130.8040 1.5726 14.2534 -0.3119

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