GENERAL INFO

Title: 000125107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76963
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: -786.936779491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0218 0.5473 0.9775 1.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3136 -102.4623 -117.6605 2.2616 -0.4880 1.5558

JOB |

Energies

Energy Value Units
SCF Done: -786.936778357 Eh
Zero-point correction 0.295949 Eh
Thermal correction to Energy 0.311219 Eh
Thermal correction to Enthalpy 0.312163 Eh
Thermal correction to Gibbs Free Energy 0.254541 Eh
Sum of electronic and zero-point Energies -786.640830 Eh
Sum of electronic and thermal Energies -786.625559 Eh
Sum of electronic and thermal Enthalpies -786.624615 Eh
Sum of electronic and thermal Free Energies -786.682238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0039 -0.5698 0.9830 1.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3385 -102.4882 -117.6786 2.4568 0.3197 -1.4310

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