GENERAL INFO

Title: 000140763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 O 1
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: -901.088501389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8120 2.6067 -0.1931 3.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5844 -122.2858 -115.9343 -5.0107 -8.6662 -3.0662

JOB |

Energies

Energy Value Units
SCF Done: -901.088522115 Eh
Zero-point correction 0.311139 Eh
Thermal correction to Energy 0.329295 Eh
Thermal correction to Enthalpy 0.330240 Eh
Thermal correction to Gibbs Free Energy 0.264217 Eh
Sum of electronic and zero-point Energies -900.777383 Eh
Sum of electronic and thermal Energies -900.759227 Eh
Sum of electronic and thermal Enthalpies -900.758283 Eh
Sum of electronic and thermal Free Energies -900.824305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0303 -3.2567 0.0851 3.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6140 -125.1667 -116.8565 5.2896 7.9380 -5.4379

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