GENERAL INFO

Title: 000139080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -1017.57183712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7389 -4.4661 0.6886 4.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9194 -167.4300 -137.2408 -2.4388 -3.3952 8.1766

JOB |

Energies

Energy Value Units
SCF Done: -1017.57185833 Eh
Zero-point correction 0.452438 Eh
Thermal correction to Energy 0.477152 Eh
Thermal correction to Enthalpy 0.478097 Eh
Thermal correction to Gibbs Free Energy 0.397427 Eh
Sum of electronic and zero-point Energies -1017.119421 Eh
Sum of electronic and thermal Energies -1017.094706 Eh
Sum of electronic and thermal Enthalpies -1017.093762 Eh
Sum of electronic and thermal Free Energies -1017.174431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8082 -4.4370 -0.7902 4.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9135 -167.4226 -137.6256 2.9372 -3.2368 -8.8332

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