GENERAL INFO

Title: 000200588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 3
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: -1075.71148063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1284 -3.5587 -2.7383 4.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5975 -141.0676 -146.8415 4.6966 12.2453 -0.6489

JOB |

Energies

Energy Value Units
SCF Done: -1075.71148851 Eh
Zero-point correction 0.457052 Eh
Thermal correction to Energy 0.484325 Eh
Thermal correction to Enthalpy 0.485270 Eh
Thermal correction to Gibbs Free Energy 0.398018 Eh
Sum of electronic and zero-point Energies -1075.254436 Eh
Sum of electronic and thermal Energies -1075.227163 Eh
Sum of electronic and thermal Enthalpies -1075.226219 Eh
Sum of electronic and thermal Free Energies -1075.313470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7628 3.8593 2.4391 4.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5395 -140.0008 -147.3759 -6.3335 -11.1807 -0.0088

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