GENERAL INFO

Title: 000192783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 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: -1036.29620873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5791 0.2443 0.0714 0.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2835 -138.1292 -145.9981 4.1876 -4.3134 -0.6863

JOB |

Energies

Energy Value Units
SCF Done: -1036.29631355 Eh
Zero-point correction 0.419688 Eh
Thermal correction to Energy 0.443678 Eh
Thermal correction to Enthalpy 0.444622 Eh
Thermal correction to Gibbs Free Energy 0.364823 Eh
Sum of electronic and zero-point Energies -1035.876626 Eh
Sum of electronic and thermal Energies -1035.852636 Eh
Sum of electronic and thermal Enthalpies -1035.851691 Eh
Sum of electronic and thermal Free Energies -1035.931490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5727 -0.2449 -0.1095 0.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2321 -138.4786 -146.0447 -4.7000 3.2079 0.9618

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