GENERAL INFO

Title: 000262153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO
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: -752.439605998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5090 -0.4261 0.6415 1.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7341 -105.7259 -111.2710 2.5755 -2.0916 -0.7141

JOB |

Energies

Energy Value Units
SCF Done: -752.439585941 Eh
Zero-point correction 0.356420 Eh
Thermal correction to Energy 0.373506 Eh
Thermal correction to Enthalpy 0.374450 Eh
Thermal correction to Gibbs Free Energy 0.310193 Eh
Sum of electronic and zero-point Energies -752.083166 Eh
Sum of electronic and thermal Energies -752.066080 Eh
Sum of electronic and thermal Enthalpies -752.065136 Eh
Sum of electronic and thermal Free Energies -752.129393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5008 0.4276 0.6596 1.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6452 -105.7303 -111.2521 2.5746 2.3310 0.7098

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