GENERAL INFO

Title: 000265594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166527
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: -977.208398512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1521 -0.4927 -1.0753 1.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9694 -126.5406 -140.7649 1.1843 4.6540 4.2570

JOB |

Energies

Energy Value Units
SCF Done: -977.208356453 Eh
Zero-point correction 0.322606 Eh
Thermal correction to Energy 0.341902 Eh
Thermal correction to Enthalpy 0.342846 Eh
Thermal correction to Gibbs Free Energy 0.273726 Eh
Sum of electronic and zero-point Energies -976.885751 Eh
Sum of electronic and thermal Energies -976.866455 Eh
Sum of electronic and thermal Enthalpies -976.865511 Eh
Sum of electronic and thermal Free Energies -976.934630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2457 0.5093 -1.0495 1.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2587 -126.4356 -141.5875 1.6224 -3.2330 -3.9476

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