GENERAL INFO

Title: 000140513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 3 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: -892.696942456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5056 0.2637 -0.0575 3.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6948 -120.3812 -124.5643 -0.0887 0.4906 4.2663

JOB |

Energies

Energy Value Units
SCF Done: -892.696943377 Eh
Zero-point correction 0.237336 Eh
Thermal correction to Energy 0.252627 Eh
Thermal correction to Enthalpy 0.253571 Eh
Thermal correction to Gibbs Free Energy 0.193932 Eh
Sum of electronic and zero-point Energies -892.459607 Eh
Sum of electronic and thermal Energies -892.444317 Eh
Sum of electronic and thermal Enthalpies -892.443372 Eh
Sum of electronic and thermal Free Energies -892.503011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5039 -0.2866 0.0539 3.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4604 -120.3269 -124.6262 -0.0843 -0.4557 4.2325

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