GENERAL INFO

Title: 000064393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 N 3 O 1
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: -1059.26751405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0433 1.2478 0.1263 1.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6476 -154.4974 -150.9673 8.5415 0.9962 0.6244

JOB |

Energies

Energy Value Units
SCF Done: -1059.26731502 Eh
Zero-point correction 0.535556 Eh
Thermal correction to Energy 0.558095 Eh
Thermal correction to Enthalpy 0.559040 Eh
Thermal correction to Gibbs Free Energy 0.483255 Eh
Sum of electronic and zero-point Energies -1058.731759 Eh
Sum of electronic and thermal Energies -1058.709220 Eh
Sum of electronic and thermal Enthalpies -1058.708275 Eh
Sum of electronic and thermal Free Energies -1058.784060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9620 -1.3168 -0.0580 1.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5582 -153.2389 -151.1678 8.4568 -0.5559 -0.4435

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