GENERAL INFO

Title: 000012553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12695
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: -860.908771221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2808 -0.6793 -0.4714 2.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7875 -113.9174 -123.7982 -0.8635 0.4422 16.7095

JOB |

Energies

Energy Value Units
SCF Done: -860.908775192 Eh
Zero-point correction 0.273581 Eh
Thermal correction to Energy 0.291145 Eh
Thermal correction to Enthalpy 0.292089 Eh
Thermal correction to Gibbs Free Energy 0.226454 Eh
Sum of electronic and zero-point Energies -860.635194 Eh
Sum of electronic and thermal Energies -860.617630 Eh
Sum of electronic and thermal Enthalpies -860.616686 Eh
Sum of electronic and thermal Free Energies -860.682322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2855 0.6533 0.4852 2.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4288 -113.9289 -123.8207 0.2304 -0.0205 16.7036

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