GENERAL INFO

Title: 000189923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 1
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: -838.594985863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8935 -2.7141 -1.4910 3.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0252 -103.5851 -112.8674 6.2144 2.8207 5.0145

JOB |

Energies

Energy Value Units
SCF Done: -838.594906504 Eh
Zero-point correction 0.242159 Eh
Thermal correction to Energy 0.258500 Eh
Thermal correction to Enthalpy 0.259444 Eh
Thermal correction to Gibbs Free Energy 0.196469 Eh
Sum of electronic and zero-point Energies -838.352747 Eh
Sum of electronic and thermal Energies -838.336407 Eh
Sum of electronic and thermal Enthalpies -838.335462 Eh
Sum of electronic and thermal Free Energies -838.398437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9068 3.0095 0.7119 3.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9454 -101.8636 -114.7501 -6.9254 -2.2968 1.9862

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