GENERAL INFO

Title: 000255024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO
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: -977.243662888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1444 0.6256 0.9216 3.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4282 -135.5298 -128.8898 -6.3270 13.1960 5.2849

JOB |

Energies

Energy Value Units
SCF Done: -977.243625475 Eh
Zero-point correction 0.323130 Eh
Thermal correction to Energy 0.342715 Eh
Thermal correction to Enthalpy 0.343659 Eh
Thermal correction to Gibbs Free Energy 0.274005 Eh
Sum of electronic and zero-point Energies -976.920496 Eh
Sum of electronic and thermal Energies -976.900911 Eh
Sum of electronic and thermal Enthalpies -976.899966 Eh
Sum of electronic and thermal Free Energies -976.969621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0911 -1.2524 -0.0260 3.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7744 -127.3390 -140.1604 -10.5352 -10.2563 -3.4230

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