GENERAL INFO

Title: 000227775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO
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: -863.065397544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2183 -0.4679 -1.0558 1.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4613 -116.4572 -130.0822 -3.9594 1.1047 6.5425

JOB |

Energies

Energy Value Units
SCF Done: -863.065414052 Eh
Zero-point correction 0.305901 Eh
Thermal correction to Energy 0.322949 Eh
Thermal correction to Enthalpy 0.323893 Eh
Thermal correction to Gibbs Free Energy 0.262467 Eh
Sum of electronic and zero-point Energies -862.759513 Eh
Sum of electronic and thermal Energies -862.742465 Eh
Sum of electronic and thermal Enthalpies -862.741521 Eh
Sum of electronic and thermal Free Energies -862.802947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2148 -0.4794 1.0512 1.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6500 -116.2403 -130.1450 4.3838 1.4074 -6.3217

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