GENERAL INFO

Title: 000224534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130921
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: -828.544644016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7989 -1.2117 -0.2151 1.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3265 -106.1202 -116.0950 -5.3487 1.4779 -3.1676

JOB |

Energies

Energy Value Units
SCF Done: -828.544618775 Eh
Zero-point correction 0.363259 Eh
Thermal correction to Energy 0.383416 Eh
Thermal correction to Enthalpy 0.384361 Eh
Thermal correction to Gibbs Free Energy 0.314099 Eh
Sum of electronic and zero-point Energies -828.181359 Eh
Sum of electronic and thermal Energies -828.161202 Eh
Sum of electronic and thermal Enthalpies -828.160258 Eh
Sum of electronic and thermal Free Energies -828.230520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8159 -1.2035 0.1970 1.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0289 -106.7684 -115.9713 5.6058 2.1130 3.4147

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