GENERAL INFO

Title: 000044745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 1
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: -962.335262416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5350 2.6712 1.7790 3.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9357 -138.4732 -142.2531 -5.0296 8.0948 -7.7572

JOB |

Energies

Energy Value Units
SCF Done: -962.335322021 Eh
Zero-point correction 0.437030 Eh
Thermal correction to Energy 0.461424 Eh
Thermal correction to Enthalpy 0.462368 Eh
Thermal correction to Gibbs Free Energy 0.381007 Eh
Sum of electronic and zero-point Energies -961.898292 Eh
Sum of electronic and thermal Energies -961.873898 Eh
Sum of electronic and thermal Enthalpies -961.872954 Eh
Sum of electronic and thermal Free Energies -961.954315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3785 2.8141 1.5883 3.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7836 -140.8223 -141.5315 -3.5050 8.6914 -8.2009

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