GENERAL INFO

Title: 000217766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132023
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: -827.348833794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7012 -1.2085 -1.0935 1.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9962 -120.6386 -111.7721 7.1649 6.4111 1.9050

JOB |

Energies

Energy Value Units
SCF Done: -827.348891196 Eh
Zero-point correction 0.344731 Eh
Thermal correction to Energy 0.362275 Eh
Thermal correction to Enthalpy 0.363219 Eh
Thermal correction to Gibbs Free Energy 0.299329 Eh
Sum of electronic and zero-point Energies -827.004160 Eh
Sum of electronic and thermal Energies -826.986617 Eh
Sum of electronic and thermal Enthalpies -826.985672 Eh
Sum of electronic and thermal Free Energies -827.049562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6308 1.3988 0.8916 1.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2165 -120.4666 -112.5459 -7.0157 -5.5148 2.9194

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