GENERAL INFO

Title: 000080462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1076.73452320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8327 3.3694 -0.0449 4.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9370 -147.7047 -144.6450 -1.5769 1.4223 5.2778

JOB |

Energies

Energy Value Units
SCF Done: -1076.73449415 Eh
Zero-point correction 0.467962 Eh
Thermal correction to Energy 0.494108 Eh
Thermal correction to Enthalpy 0.495053 Eh
Thermal correction to Gibbs Free Energy 0.411200 Eh
Sum of electronic and zero-point Energies -1076.266533 Eh
Sum of electronic and thermal Energies -1076.240386 Eh
Sum of electronic and thermal Enthalpies -1076.239441 Eh
Sum of electronic and thermal Free Energies -1076.323294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8625 3.3390 0.1883 4.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9174 -147.6913 -145.0858 1.9294 1.5128 -5.5002

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