GENERAL INFO

Title: 000071861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 1 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: -1055.33072476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6752 -0.2756 1.5311 17.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7269 -121.3718 -126.9128 1.1243 -1.4150 -9.3870

JOB |

Energies

Energy Value Units
SCF Done: -1055.33059819 Eh
Zero-point correction 0.399082 Eh
Thermal correction to Energy 0.420767 Eh
Thermal correction to Enthalpy 0.421711 Eh
Thermal correction to Gibbs Free Energy 0.348103 Eh
Sum of electronic and zero-point Energies -1054.931517 Eh
Sum of electronic and thermal Energies -1054.909832 Eh
Sum of electronic and thermal Enthalpies -1054.908887 Eh
Sum of electronic and thermal Free Energies -1054.982495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5285 -0.3155 -1.2105 16.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7478 -113.7389 -133.8701 -6.8116 0.0620 -2.3676

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