GENERAL INFO

Title: 000057799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -979.795047954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0262 1.9651 0.6179 2.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9894 -124.3504 -140.6596 5.9467 2.5611 0.8720

JOB |

Energies

Energy Value Units
SCF Done: -979.795032880 Eh
Zero-point correction 0.380523 Eh
Thermal correction to Energy 0.402676 Eh
Thermal correction to Enthalpy 0.403620 Eh
Thermal correction to Gibbs Free Energy 0.328261 Eh
Sum of electronic and zero-point Energies -979.414510 Eh
Sum of electronic and thermal Energies -979.392357 Eh
Sum of electronic and thermal Enthalpies -979.391413 Eh
Sum of electronic and thermal Free Energies -979.466772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1372 -1.9495 -0.6518 2.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0233 -123.8388 -140.8463 -6.4787 -1.7053 0.9146

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