GENERAL INFO

Title: 000234835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137905
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: -753.620220953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4218 -0.2481 -0.7609 0.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0039 -111.7376 -105.2164 2.5083 -3.2173 0.7968

JOB |

Energies

Energy Value Units
SCF Done: -753.620253726 Eh
Zero-point correction 0.375860 Eh
Thermal correction to Energy 0.395366 Eh
Thermal correction to Enthalpy 0.396310 Eh
Thermal correction to Gibbs Free Energy 0.324879 Eh
Sum of electronic and zero-point Energies -753.244394 Eh
Sum of electronic and thermal Energies -753.224887 Eh
Sum of electronic and thermal Enthalpies -753.223943 Eh
Sum of electronic and thermal Free Energies -753.295374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4143 -0.7709 0.2283 0.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9293 -106.3417 -110.7974 1.5663 -3.3826 -2.6004

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