GENERAL INFO

Title: 000268135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO
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: -827.351813475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0946 -0.4163 -2.4593 2.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4043 -118.0287 -109.0905 -4.6695 12.9465 5.1268

JOB |

Energies

Energy Value Units
SCF Done: -827.351734667 Eh
Zero-point correction 0.345263 Eh
Thermal correction to Energy 0.363276 Eh
Thermal correction to Enthalpy 0.364221 Eh
Thermal correction to Gibbs Free Energy 0.297858 Eh
Sum of electronic and zero-point Energies -827.006472 Eh
Sum of electronic and thermal Energies -826.988458 Eh
Sum of electronic and thermal Enthalpies -826.987514 Eh
Sum of electronic and thermal Free Energies -827.053877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 -0.4913 -2.4453 2.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4333 -118.3365 -111.9914 -3.1733 12.6290 6.5603

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