GENERAL INFO

Title: 000223058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO2
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: -820.363613745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9265 -1.5153 -4.1370 4.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1421 -106.4739 -113.5551 -4.8853 -7.6099 -7.0245

JOB |

Energies

Energy Value Units
SCF Done: -820.363651305 Eh
Zero-point correction 0.225285 Eh
Thermal correction to Energy 0.239826 Eh
Thermal correction to Enthalpy 0.240771 Eh
Thermal correction to Gibbs Free Energy 0.182658 Eh
Sum of electronic and zero-point Energies -820.138367 Eh
Sum of electronic and thermal Energies -820.123825 Eh
Sum of electronic and thermal Enthalpies -820.122881 Eh
Sum of electronic and thermal Free Energies -820.180993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1202 3.0064 -3.1582 4.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2998 -105.8061 -114.7660 4.3196 -5.8020 7.0229

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