GENERAL INFO

Title: 000080704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -859.718270900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0082 -3.9239 -0.2314 4.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3824 -109.5410 -121.9999 -0.8994 1.7250 2.7866

JOB |

Energies

Energy Value Units
SCF Done: -859.718269235 Eh
Zero-point correction 0.254358 Eh
Thermal correction to Energy 0.270450 Eh
Thermal correction to Enthalpy 0.271394 Eh
Thermal correction to Gibbs Free Energy 0.209502 Eh
Sum of electronic and zero-point Energies -859.463911 Eh
Sum of electronic and thermal Energies -859.447819 Eh
Sum of electronic and thermal Enthalpies -859.446875 Eh
Sum of electronic and thermal Free Energies -859.508767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0271 3.9212 -0.0082 4.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3549 -109.4517 -122.2978 0.9432 -1.5733 1.9362

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