GENERAL INFO

Title: 000142365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -786.932785959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7172 2.0375 -2.2267 4.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9637 -112.0624 -110.8702 4.6437 0.3401 5.4071

JOB |

Energies

Energy Value Units
SCF Done: -786.932781457 Eh
Zero-point correction 0.293370 Eh
Thermal correction to Energy 0.310198 Eh
Thermal correction to Enthalpy 0.311142 Eh
Thermal correction to Gibbs Free Energy 0.246957 Eh
Sum of electronic and zero-point Energies -786.639411 Eh
Sum of electronic and thermal Energies -786.622583 Eh
Sum of electronic and thermal Enthalpies -786.621639 Eh
Sum of electronic and thermal Free Energies -786.685824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5374 -2.4679 -1.9915 4.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3241 -113.4120 -110.1480 3.7851 -0.9334 -4.9970

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