GENERAL INFO

Title: 000090612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1015.64168217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1427 -3.0040 0.0719 3.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
4.4426 -119.5429 -143.6553 0.3234 -2.4092 0.6728

JOB |

Energies

Energy Value Units
SCF Done: -1015.64169650 Eh
Zero-point correction 0.422812 Eh
Thermal correction to Energy 0.446402 Eh
Thermal correction to Enthalpy 0.447346 Eh
Thermal correction to Gibbs Free Energy 0.369667 Eh
Sum of electronic and zero-point Energies -1015.218884 Eh
Sum of electronic and thermal Energies -1015.195295 Eh
Sum of electronic and thermal Enthalpies -1015.194351 Eh
Sum of electronic and thermal Free Energies -1015.272030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1733 2.5929 -0.0287 2.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
4.4340 -120.0007 -143.6655 -0.1084 2.7311 0.2264

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