GENERAL INFO

Title: 000044715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 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: -789.318871313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3143 -2.2029 1.9780 3.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0118 -109.1898 -119.6703 -2.3280 -1.2063 5.3171

JOB |

Energies

Energy Value Units
SCF Done: -789.318869584 Eh
Zero-point correction 0.341506 Eh
Thermal correction to Energy 0.357818 Eh
Thermal correction to Enthalpy 0.358762 Eh
Thermal correction to Gibbs Free Energy 0.297239 Eh
Sum of electronic and zero-point Energies -788.977363 Eh
Sum of electronic and thermal Energies -788.961052 Eh
Sum of electronic and thermal Enthalpies -788.960107 Eh
Sum of electronic and thermal Free Energies -789.021631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2793 2.1852 2.0374 3.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9588 -109.0876 -119.8383 -1.9701 1.2788 -5.1770

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