GENERAL INFO

Title: 000150511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -786.958190160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1278 -4.3205 1.4870 4.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4836 -105.4547 -117.3928 -13.5032 6.4742 2.9218

JOB |

Energies

Energy Value Units
SCF Done: -786.958194894 Eh
Zero-point correction 0.293882 Eh
Thermal correction to Energy 0.310454 Eh
Thermal correction to Enthalpy 0.311399 Eh
Thermal correction to Gibbs Free Energy 0.249270 Eh
Sum of electronic and zero-point Energies -786.664313 Eh
Sum of electronic and thermal Energies -786.647741 Eh
Sum of electronic and thermal Enthalpies -786.646796 Eh
Sum of electronic and thermal Free Energies -786.708925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1717 4.2965 1.5222 4.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6485 -105.9495 -117.5302 -12.4679 -6.1875 -3.0325

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