GENERAL INFO

Title: 000233057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15NO2
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: -1051.15671193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4315 0.0025 0.0481 1.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0321 -133.6680 -126.1756 -0.0374 6.1014 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -1051.15671043 Eh
Zero-point correction 0.305719 Eh
Thermal correction to Energy 0.323589 Eh
Thermal correction to Enthalpy 0.324534 Eh
Thermal correction to Gibbs Free Energy 0.258498 Eh
Sum of electronic and zero-point Energies -1050.850992 Eh
Sum of electronic and thermal Energies -1050.833121 Eh
Sum of electronic and thermal Enthalpies -1050.832177 Eh
Sum of electronic and thermal Free Energies -1050.898212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4315 -0.0001 0.0462 1.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9575 -133.6679 -126.1965 0.0020 -6.0670 -0.0062

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