GENERAL INFO

Title: 000214015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO
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: -828.549636265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7528 -1.3575 -0.5057 1.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3982 -111.3144 -121.1716 7.6073 -5.4365 -1.1939

JOB |

Energies

Energy Value Units
SCF Done: -828.549545102 Eh
Zero-point correction 0.368319 Eh
Thermal correction to Energy 0.386499 Eh
Thermal correction to Enthalpy 0.387443 Eh
Thermal correction to Gibbs Free Energy 0.319362 Eh
Sum of electronic and zero-point Energies -828.181226 Eh
Sum of electronic and thermal Energies -828.163047 Eh
Sum of electronic and thermal Enthalpies -828.162102 Eh
Sum of electronic and thermal Free Energies -828.230183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8264 -1.2657 -0.6164 1.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2711 -110.7509 -121.7357 7.4059 -4.9305 0.0462

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