GENERAL INFO

Title: 000182751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113781
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: -860.926213260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5757 0.5683 -0.1590 3.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3622 -118.7566 -116.2974 5.7490 -3.3467 8.0730

JOB |

Energies

Energy Value Units
SCF Done: -860.926176116 Eh
Zero-point correction 0.274409 Eh
Thermal correction to Energy 0.291973 Eh
Thermal correction to Enthalpy 0.292917 Eh
Thermal correction to Gibbs Free Energy 0.226435 Eh
Sum of electronic and zero-point Energies -860.651767 Eh
Sum of electronic and thermal Energies -860.634203 Eh
Sum of electronic and thermal Enthalpies -860.633259 Eh
Sum of electronic and thermal Free Energies -860.699741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5853 0.5119 -0.1200 3.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9256 -124.4039 -110.7851 6.2150 -1.6978 4.4858

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