GENERAL INFO

Title: 000006453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3633
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: -979.811719594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6733 -1.9073 3.1805 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5764 -122.8471 -146.7511 -0.6022 -6.5730 0.6075

JOB |

Energies

Energy Value Units
SCF Done: -979.811705251 Eh
Zero-point correction 0.380446 Eh
Thermal correction to Energy 0.402367 Eh
Thermal correction to Enthalpy 0.403311 Eh
Thermal correction to Gibbs Free Energy 0.327752 Eh
Sum of electronic and zero-point Energies -979.431259 Eh
Sum of electronic and thermal Energies -979.409339 Eh
Sum of electronic and thermal Enthalpies -979.408394 Eh
Sum of electronic and thermal Free Energies -979.483953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5300 1.7404 -3.3022 3.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1092 -122.5083 -146.1312 0.1525 7.3827 -0.6738

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