GENERAL INFO

Title: 000092742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -844.574211144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0411 -2.6402 1.9616 3.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1249 -114.5670 -118.0099 -3.2951 -2.3731 1.0866

JOB |

Energies

Energy Value Units
SCF Done: -844.574051423 Eh
Zero-point correction 0.351995 Eh
Thermal correction to Energy 0.372917 Eh
Thermal correction to Enthalpy 0.373861 Eh
Thermal correction to Gibbs Free Energy 0.299901 Eh
Sum of electronic and zero-point Energies -844.222057 Eh
Sum of electronic and thermal Energies -844.201134 Eh
Sum of electronic and thermal Enthalpies -844.200190 Eh
Sum of electronic and thermal Free Energies -844.274150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1358 -3.2228 -0.1940 3.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0235 -116.6524 -116.2783 2.7429 -2.4051 -1.6869

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