GENERAL INFO

Title: 000045421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28257
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: -1035.12122997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1593 1.3244 -0.2530 1.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2262 -125.1327 -143.2779 -12.2293 12.2445 -4.6510

JOB |

Energies

Energy Value Units
SCF Done: -1035.12114229 Eh
Zero-point correction 0.397434 Eh
Thermal correction to Energy 0.420126 Eh
Thermal correction to Enthalpy 0.421070 Eh
Thermal correction to Gibbs Free Energy 0.343851 Eh
Sum of electronic and zero-point Energies -1034.723709 Eh
Sum of electronic and thermal Energies -1034.701016 Eh
Sum of electronic and thermal Enthalpies -1034.700072 Eh
Sum of electronic and thermal Free Energies -1034.777291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1672 -1.2882 -0.3953 1.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4849 -125.7361 -143.4270 16.6626 -4.4264 5.2234

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