GENERAL INFO

Title: 000200192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120295
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: -865.620329521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7831 1.5105 -0.3277 4.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5044 -122.7054 -124.5544 -12.0659 2.9805 -1.4899

JOB |

Energies

Energy Value Units
SCF Done: -865.620323473 Eh
Zero-point correction 0.363900 Eh
Thermal correction to Energy 0.383876 Eh
Thermal correction to Enthalpy 0.384821 Eh
Thermal correction to Gibbs Free Energy 0.312920 Eh
Sum of electronic and zero-point Energies -865.256423 Eh
Sum of electronic and thermal Energies -865.236447 Eh
Sum of electronic and thermal Enthalpies -865.235503 Eh
Sum of electronic and thermal Free Energies -865.307403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7643 1.5572 -0.3276 4.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2444 -122.9210 -124.6682 -11.5763 1.9927 -1.3225

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