GENERAL INFO

Title: 000194759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 2 O 3
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: -1109.45169630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0724 -1.9818 -2.4030 13.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8626 -118.7867 -123.9646 8.7112 -25.8428 10.1038

JOB |

Energies

Energy Value Units
SCF Done: -1109.45160718 Eh
Zero-point correction 0.394610 Eh
Thermal correction to Energy 0.417513 Eh
Thermal correction to Enthalpy 0.418458 Eh
Thermal correction to Gibbs Free Energy 0.342469 Eh
Sum of electronic and zero-point Energies -1109.056997 Eh
Sum of electronic and thermal Energies -1109.034094 Eh
Sum of electronic and thermal Enthalpies -1109.033150 Eh
Sum of electronic and thermal Free Energies -1109.109138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3025 0.7877 -2.7051 9.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9866 -117.2096 -140.3584 2.2234 4.7691 -12.8661

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