GENERAL INFO

Title: 000219120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129151
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: -867.804916184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4945 -1.1420 0.2540 2.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4867 -123.1770 -119.6328 2.9189 0.5741 -1.1580

JOB |

Energies

Energy Value Units
SCF Done: -867.804965299 Eh
Zero-point correction 0.392511 Eh
Thermal correction to Energy 0.414072 Eh
Thermal correction to Enthalpy 0.415016 Eh
Thermal correction to Gibbs Free Energy 0.340757 Eh
Sum of electronic and zero-point Energies -867.412455 Eh
Sum of electronic and thermal Energies -867.390894 Eh
Sum of electronic and thermal Enthalpies -867.389949 Eh
Sum of electronic and thermal Free Energies -867.464208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5150 1.1188 -0.1104 2.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7309 -122.6642 -119.9373 -2.9074 -0.9723 -1.5438

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