GENERAL INFO

Title: 000008548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8628
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: -1035.04335298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5683 3.9517 -0.5412 4.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1659 -139.9910 -141.9523 -17.4390 6.1405 -0.2208

JOB |

Energies

Energy Value Units
SCF Done: -1035.04321717 Eh
Zero-point correction 0.399027 Eh
Thermal correction to Energy 0.419695 Eh
Thermal correction to Enthalpy 0.420639 Eh
Thermal correction to Gibbs Free Energy 0.350585 Eh
Sum of electronic and zero-point Energies -1034.644190 Eh
Sum of electronic and thermal Energies -1034.623522 Eh
Sum of electronic and thermal Enthalpies -1034.622578 Eh
Sum of electronic and thermal Free Energies -1034.692632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6248 3.9435 -0.2544 4.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9277 -139.8699 -142.1013 18.9127 1.6436 -0.7322

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