GENERAL INFO

Title: 000240345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149684
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: -827.337425715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3905 -0.1027 0.1774 1.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4953 -119.6553 -110.8044 -7.9160 3.5098 2.0142

JOB |

Energies

Energy Value Units
SCF Done: -827.337399357 Eh
Zero-point correction 0.345832 Eh
Thermal correction to Energy 0.363450 Eh
Thermal correction to Enthalpy 0.364394 Eh
Thermal correction to Gibbs Free Energy 0.296529 Eh
Sum of electronic and zero-point Energies -826.991567 Eh
Sum of electronic and thermal Energies -826.973949 Eh
Sum of electronic and thermal Enthalpies -826.973005 Eh
Sum of electronic and thermal Free Energies -827.040871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3458 -0.1840 -0.3619 1.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7822 -118.6537 -110.1419 7.5813 1.7055 -0.9719

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