GENERAL INFO

Title: 000212960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -751.601906130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2007 -5.9109 0.8988 7.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4893 -70.8014 -92.1500 -2.4850 -6.3645 -0.3160

JOB |

Energies

Energy Value Units
SCF Done: -751.601779270 Eh
Zero-point correction 0.345785 Eh
Thermal correction to Energy 0.363598 Eh
Thermal correction to Enthalpy 0.364542 Eh
Thermal correction to Gibbs Free Energy 0.298551 Eh
Sum of electronic and zero-point Energies -751.255995 Eh
Sum of electronic and thermal Energies -751.238181 Eh
Sum of electronic and thermal Enthalpies -751.237237 Eh
Sum of electronic and thermal Free Energies -751.303229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3278 5.4893 -1.2819 6.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1526 -72.2661 -93.2181 0.7411 5.5586 -0.1295

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