GENERAL INFO

Title: 000183602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 O 2
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: -976.268412619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6960 1.6985 -0.0537 1.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8475 -125.9715 -133.7107 4.6917 -0.4285 0.0528

JOB |

Energies

Energy Value Units
SCF Done: -976.268412443 Eh
Zero-point correction 0.313840 Eh
Thermal correction to Energy 0.331438 Eh
Thermal correction to Enthalpy 0.332382 Eh
Thermal correction to Gibbs Free Energy 0.266125 Eh
Sum of electronic and zero-point Energies -975.954573 Eh
Sum of electronic and thermal Energies -975.936974 Eh
Sum of electronic and thermal Enthalpies -975.936030 Eh
Sum of electronic and thermal Free Energies -976.002287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6773 -1.7062 0.0521 1.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0917 -125.6816 -133.7104 -4.8345 0.4321 0.0508

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