GENERAL INFO

Title: 000183463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113348
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: -1035.12077283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7155 -2.8559 -2.9409 5.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2205 -130.8399 -141.4406 5.2805 0.2862 0.3339

JOB |

Energies

Energy Value Units
SCF Done: -1035.12075884 Eh
Zero-point correction 0.394068 Eh
Thermal correction to Energy 0.417930 Eh
Thermal correction to Enthalpy 0.418874 Eh
Thermal correction to Gibbs Free Energy 0.338833 Eh
Sum of electronic and zero-point Energies -1034.726691 Eh
Sum of electronic and thermal Energies -1034.702829 Eh
Sum of electronic and thermal Enthalpies -1034.701884 Eh
Sum of electronic and thermal Free Energies -1034.781925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4890 -2.5817 -3.4315 5.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8458 -129.6158 -141.7919 4.0503 0.1719 -0.3778

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