GENERAL INFO

Title: 000030493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -860.814887882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9876 1.4545 -1.1614 3.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6814 -119.5368 -121.0844 2.6370 -17.3195 -1.2953

JOB |

Energies

Energy Value Units
SCF Done: -860.814917844 Eh
Zero-point correction 0.272299 Eh
Thermal correction to Energy 0.291014 Eh
Thermal correction to Enthalpy 0.291959 Eh
Thermal correction to Gibbs Free Energy 0.223658 Eh
Sum of electronic and zero-point Energies -860.542619 Eh
Sum of electronic and thermal Energies -860.523903 Eh
Sum of electronic and thermal Enthalpies -860.522959 Eh
Sum of electronic and thermal Free Energies -860.591259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0687 -1.5381 0.7792 3.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1949 -118.2867 -120.8357 18.0301 3.7282 -2.0039

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