GENERAL INFO

Title: 000014424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9329
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: -1035.09008810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2193 -5.2361 0.7328 5.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3235 -141.0109 -151.3834 0.1911 -2.8092 -3.3743

JOB |

Energies

Energy Value Units
SCF Done: -1035.09001636 Eh
Zero-point correction 0.396688 Eh
Thermal correction to Energy 0.420583 Eh
Thermal correction to Enthalpy 0.421527 Eh
Thermal correction to Gibbs Free Energy 0.338868 Eh
Sum of electronic and zero-point Energies -1034.693328 Eh
Sum of electronic and thermal Energies -1034.669433 Eh
Sum of electronic and thermal Enthalpies -1034.668489 Eh
Sum of electronic and thermal Free Energies -1034.751148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5050 -4.5063 0.5355 5.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6550 -139.8474 -151.6970 -8.4195 -1.5384 -2.6682

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