GENERAL INFO

Title: 000216020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO
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: -867.784872171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2251 -1.9413 -0.4952 2.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0504 -118.4605 -121.9916 -2.5775 1.2467 1.2888

JOB |

Energies

Energy Value Units
SCF Done: -867.784771754 Eh
Zero-point correction 0.392153 Eh
Thermal correction to Energy 0.413267 Eh
Thermal correction to Enthalpy 0.414211 Eh
Thermal correction to Gibbs Free Energy 0.342512 Eh
Sum of electronic and zero-point Energies -867.392619 Eh
Sum of electronic and thermal Energies -867.371505 Eh
Sum of electronic and thermal Enthalpies -867.370561 Eh
Sum of electronic and thermal Free Energies -867.442259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0284 -2.0296 -0.5868 2.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3466 -119.6359 -121.8444 -3.0607 1.0445 1.4085

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