GENERAL INFO

Title: 000043103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -980.981502702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2944 0.6984 1.0151 1.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8349 -133.9904 -129.2118 0.0679 10.9716 5.3388

JOB |

Energies

Energy Value Units
SCF Done: -980.981473387 Eh
Zero-point correction 0.404974 Eh
Thermal correction to Energy 0.426589 Eh
Thermal correction to Enthalpy 0.427533 Eh
Thermal correction to Gibbs Free Energy 0.352735 Eh
Sum of electronic and zero-point Energies -980.576500 Eh
Sum of electronic and thermal Energies -980.554885 Eh
Sum of electronic and thermal Enthalpies -980.553940 Eh
Sum of electronic and thermal Free Energies -980.628738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4139 -0.7526 -0.9308 1.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9933 -133.2023 -130.9828 -0.7226 -11.4796 4.2170

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