GENERAL INFO

Title: 000230505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140752
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: -977.197001449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5697 -0.2016 -0.3901 2.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6450 -131.6397 -129.7654 1.8706 3.1038 2.0118

JOB |

Energies

Energy Value Units
SCF Done: -977.196938329 Eh
Zero-point correction 0.322595 Eh
Thermal correction to Energy 0.341577 Eh
Thermal correction to Enthalpy 0.342521 Eh
Thermal correction to Gibbs Free Energy 0.274227 Eh
Sum of electronic and zero-point Energies -976.874343 Eh
Sum of electronic and thermal Energies -976.855362 Eh
Sum of electronic and thermal Enthalpies -976.854417 Eh
Sum of electronic and thermal Free Energies -976.922712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5888 -0.1927 -0.2446 2.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3387 -131.1926 -130.5460 2.2210 2.6661 2.0298

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