GENERAL INFO

Title: 000151616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99303
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: -860.917274169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8229 -2.2376 -0.3029 3.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5374 -121.0314 -119.8832 2.2160 -4.1191 1.7559

JOB |

Energies

Energy Value Units
SCF Done: -860.917286048 Eh
Zero-point correction 0.276966 Eh
Thermal correction to Energy 0.293731 Eh
Thermal correction to Enthalpy 0.294675 Eh
Thermal correction to Gibbs Free Energy 0.232810 Eh
Sum of electronic and zero-point Energies -860.640320 Eh
Sum of electronic and thermal Energies -860.623555 Eh
Sum of electronic and thermal Enthalpies -860.622611 Eh
Sum of electronic and thermal Free Energies -860.684476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9833 -2.0276 -0.2288 3.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2886 -120.8038 -120.1077 4.9512 -2.6659 1.5894

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