GENERAL INFO

Title: 000160446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1 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: -745.301737461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5990 -1.4230 0.8765 2.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7359 -92.2432 -109.3741 4.6855 1.4053 -1.7378

JOB |

Energies

Energy Value Units
SCF Done: -745.301741663 Eh
Zero-point correction 0.223385 Eh
Thermal correction to Energy 0.235982 Eh
Thermal correction to Enthalpy 0.236927 Eh
Thermal correction to Gibbs Free Energy 0.184387 Eh
Sum of electronic and zero-point Energies -745.078356 Eh
Sum of electronic and thermal Energies -745.065759 Eh
Sum of electronic and thermal Enthalpies -745.064815 Eh
Sum of electronic and thermal Free Energies -745.117355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5942 1.4271 0.8783 2.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7057 -92.2966 -109.3898 4.6809 -1.3902 1.7079

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