GENERAL INFO

Title: 000074593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1052.41636228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3234 5.3979 0.1990 5.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5534 -140.9537 -154.3336 8.8698 -0.0955 0.4183

JOB |

Energies

Energy Value Units
SCF Done: -1052.41636534 Eh
Zero-point correction 0.327966 Eh
Thermal correction to Energy 0.347842 Eh
Thermal correction to Enthalpy 0.348786 Eh
Thermal correction to Gibbs Free Energy 0.278465 Eh
Sum of electronic and zero-point Energies -1052.088399 Eh
Sum of electronic and thermal Energies -1052.068524 Eh
Sum of electronic and thermal Enthalpies -1052.067580 Eh
Sum of electronic and thermal Free Energies -1052.137900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3286 -5.3992 0.1491 5.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5152 -140.9179 -154.3524 8.4261 0.2115 -0.0586

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