GENERAL INFO

Title: 000262634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168277
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: -752.444925665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6515 1.9273 -2.4562 3.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9416 -108.3553 -110.8417 0.7210 4.9358 -0.6208

JOB |

Energies

Energy Value Units
SCF Done: -752.444926490 Eh
Zero-point correction 0.355780 Eh
Thermal correction to Energy 0.372468 Eh
Thermal correction to Enthalpy 0.373412 Eh
Thermal correction to Gibbs Free Energy 0.309746 Eh
Sum of electronic and zero-point Energies -752.089147 Eh
Sum of electronic and thermal Energies -752.072459 Eh
Sum of electronic and thermal Enthalpies -752.071515 Eh
Sum of electronic and thermal Free Energies -752.135181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6074 -2.7833 1.4337 3.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8791 -108.4364 -110.6508 2.1289 -5.4866 0.4788

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