GENERAL INFO

Title: 000037005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23457
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: -1035.09507444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0153 0.3314 -3.8326 3.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6541 -130.4695 -150.0609 -5.8031 3.0305 2.7061

JOB |

Energies

Energy Value Units
SCF Done: -1035.09507452 Eh
Zero-point correction 0.396309 Eh
Thermal correction to Energy 0.419581 Eh
Thermal correction to Enthalpy 0.420525 Eh
Thermal correction to Gibbs Free Energy 0.341080 Eh
Sum of electronic and zero-point Energies -1034.698765 Eh
Sum of electronic and thermal Energies -1034.675494 Eh
Sum of electronic and thermal Enthalpies -1034.674550 Eh
Sum of electronic and thermal Free Energies -1034.753994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3463 1.1697 3.5564 3.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1087 -133.1344 -150.8720 4.5181 -2.4473 -2.2876

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