GENERAL INFO

Title: 000295093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO
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: -753.687010362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1940 -1.1054 -4.0215 4.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6058 -105.4372 -116.2342 -6.3803 4.0154 5.0231

JOB |

Energies

Energy Value Units
SCF Done: -753.686954895 Eh
Zero-point correction 0.374524 Eh
Thermal correction to Energy 0.394426 Eh
Thermal correction to Enthalpy 0.395370 Eh
Thermal correction to Gibbs Free Energy 0.323057 Eh
Sum of electronic and zero-point Energies -753.312431 Eh
Sum of electronic and thermal Energies -753.292529 Eh
Sum of electronic and thermal Enthalpies -753.291585 Eh
Sum of electronic and thermal Free Energies -753.363898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3524 0.1572 4.1573 4.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8661 -109.3196 -112.0165 7.5762 2.9560 -6.8314

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