GENERAL INFO

Title: 000273806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO
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: -786.934143428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5125 1.0386 1.6415 2.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8159 -102.2802 -118.1903 -7.7265 8.4277 -4.2896

JOB |

Energies

Energy Value Units
SCF Done: -786.934093231 Eh
Zero-point correction 0.295822 Eh
Thermal correction to Energy 0.311281 Eh
Thermal correction to Enthalpy 0.312225 Eh
Thermal correction to Gibbs Free Energy 0.252963 Eh
Sum of electronic and zero-point Energies -786.638271 Eh
Sum of electronic and thermal Energies -786.622813 Eh
Sum of electronic and thermal Enthalpies -786.621868 Eh
Sum of electronic and thermal Free Energies -786.681131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5438 0.2337 -1.9191 2.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1825 -99.8878 -118.2337 11.3961 4.8249 -3.0355

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