GENERAL INFO

Title: 000160875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -862.073466505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9953 -0.0041 -1.9837 2.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7257 -116.0180 -116.0858 -9.0436 0.0055 1.6257

JOB |

Energies

Energy Value Units
SCF Done: -862.073485287 Eh
Zero-point correction 0.300744 Eh
Thermal correction to Energy 0.317142 Eh
Thermal correction to Enthalpy 0.318087 Eh
Thermal correction to Gibbs Free Energy 0.257955 Eh
Sum of electronic and zero-point Energies -861.772741 Eh
Sum of electronic and thermal Energies -861.756343 Eh
Sum of electronic and thermal Enthalpies -861.755399 Eh
Sum of electronic and thermal Free Energies -861.815530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0122 -0.1460 1.9699 2.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1274 -118.4863 -116.2297 7.5400 0.1820 1.3890

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