GENERAL INFO

Title: 000044426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 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: -865.645989072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4805 -2.8983 -0.5108 3.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5191 -121.2767 -117.3476 1.7623 -4.9920 -1.1957

JOB |

Energies

Energy Value Units
SCF Done: -865.645919522 Eh
Zero-point correction 0.366308 Eh
Thermal correction to Energy 0.384323 Eh
Thermal correction to Enthalpy 0.385267 Eh
Thermal correction to Gibbs Free Energy 0.318742 Eh
Sum of electronic and zero-point Energies -865.279611 Eh
Sum of electronic and thermal Energies -865.261597 Eh
Sum of electronic and thermal Enthalpies -865.260653 Eh
Sum of electronic and thermal Free Energies -865.327178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4697 2.9527 -0.0081 3.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0147 -121.4401 -117.0372 1.2527 5.1658 0.4571

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