GENERAL INFO

Title: 000296541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO
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: -899.958822956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8018 -0.2424 1.1617 3.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6924 -107.4000 -133.1327 7.1508 3.5100 2.6748

JOB |

Energies

Energy Value Units
SCF Done: -899.958783046 Eh
Zero-point correction 0.291032 Eh
Thermal correction to Energy 0.308265 Eh
Thermal correction to Enthalpy 0.309209 Eh
Thermal correction to Gibbs Free Energy 0.245052 Eh
Sum of electronic and zero-point Energies -899.667751 Eh
Sum of electronic and thermal Energies -899.650518 Eh
Sum of electronic and thermal Enthalpies -899.649574 Eh
Sum of electronic and thermal Free Energies -899.713731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7512 -0.5007 1.2411 3.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6946 -106.0342 -133.2112 4.5606 2.2269 0.5692

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