GENERAL INFO

Title: 000214747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO
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: -745.187569038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5106 1.7531 0.0592 1.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2093 -98.3050 -96.3399 9.2541 -3.8692 -0.6825

JOB |

Energies

Energy Value Units
SCF Done: -745.187505911 Eh
Zero-point correction 0.217987 Eh
Thermal correction to Energy 0.232388 Eh
Thermal correction to Enthalpy 0.233332 Eh
Thermal correction to Gibbs Free Energy 0.177404 Eh
Sum of electronic and zero-point Energies -744.969519 Eh
Sum of electronic and thermal Energies -744.955118 Eh
Sum of electronic and thermal Enthalpies -744.954174 Eh
Sum of electronic and thermal Free Energies -745.010102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4992 -1.6070 0.7125 1.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1560 -97.7100 -97.0612 10.0044 0.1925 1.2896

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