GENERAL INFO

Title: 000055232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: -1035.06613496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3139 1.8280 4.2920 4.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5123 -133.0600 -147.5100 1.2397 -22.9268 1.7262

JOB |

Energies

Energy Value Units
SCF Done: -1035.06601385 Eh
Zero-point correction 0.399579 Eh
Thermal correction to Energy 0.421603 Eh
Thermal correction to Enthalpy 0.422547 Eh
Thermal correction to Gibbs Free Energy 0.344598 Eh
Sum of electronic and zero-point Energies -1034.666435 Eh
Sum of electronic and thermal Energies -1034.644411 Eh
Sum of electronic and thermal Enthalpies -1034.643467 Eh
Sum of electronic and thermal Free Energies -1034.721416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8651 1.3719 -4.2574 4.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5722 -133.9216 -141.3722 -3.6153 -18.4584 -2.0115

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