GENERAL INFO

Title: 000264642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO
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: -710.853286144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7509 3.5199 -0.3048 3.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9410 -97.0004 -105.0561 9.0613 -2.9609 -3.9962

JOB |

Energies

Energy Value Units
SCF Done: -710.853274192 Eh
Zero-point correction 0.282477 Eh
Thermal correction to Energy 0.298200 Eh
Thermal correction to Enthalpy 0.299144 Eh
Thermal correction to Gibbs Free Energy 0.238074 Eh
Sum of electronic and zero-point Energies -710.570798 Eh
Sum of electronic and thermal Energies -710.555074 Eh
Sum of electronic and thermal Enthalpies -710.554130 Eh
Sum of electronic and thermal Free Energies -710.615200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6589 -3.5376 -0.3107 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2785 -97.6915 -104.9376 8.1981 3.1864 4.1212

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