GENERAL INFO

Title: 000136663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -820.435423091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6984 -4.0979 -0.9297 4.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3203 -112.3348 -114.8465 3.7768 3.6953 0.6786

JOB |

Energies

Energy Value Units
SCF Done: -820.435418323 Eh
Zero-point correction 0.224966 Eh
Thermal correction to Energy 0.239768 Eh
Thermal correction to Enthalpy 0.240713 Eh
Thermal correction to Gibbs Free Energy 0.181497 Eh
Sum of electronic and zero-point Energies -820.210453 Eh
Sum of electronic and thermal Energies -820.195650 Eh
Sum of electronic and thermal Enthalpies -820.194706 Eh
Sum of electronic and thermal Free Energies -820.253921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6144 -4.2149 0.0079 4.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9478 -112.1580 -115.2077 3.7291 0.0528 0.0364

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