GENERAL INFO

Title: 000288856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183806
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: -820.310886363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4620 1.8194 -0.7123 4.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0349 -99.8556 -111.4629 -8.2271 4.3315 -6.8430

JOB |

Energies

Energy Value Units
SCF Done: -820.310890176 Eh
Zero-point correction 0.223394 Eh
Thermal correction to Energy 0.238270 Eh
Thermal correction to Enthalpy 0.239214 Eh
Thermal correction to Gibbs Free Energy 0.179638 Eh
Sum of electronic and zero-point Energies -820.087496 Eh
Sum of electronic and thermal Energies -820.072620 Eh
Sum of electronic and thermal Enthalpies -820.071676 Eh
Sum of electronic and thermal Free Energies -820.131252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3915 -2.1014 0.1850 4.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1756 -97.3810 -114.6023 -10.4081 -0.0830 -0.8273

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