GENERAL INFO

Title: 000231477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO
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: -714.386551347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9510 -0.1552 0.7086 1.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4651 -99.3106 -104.2134 3.0875 -3.6058 -2.9821

JOB |

Energies

Energy Value Units
SCF Done: -714.386494473 Eh
Zero-point correction 0.348296 Eh
Thermal correction to Energy 0.365993 Eh
Thermal correction to Enthalpy 0.366937 Eh
Thermal correction to Gibbs Free Energy 0.302442 Eh
Sum of electronic and zero-point Energies -714.038198 Eh
Sum of electronic and thermal Energies -714.020501 Eh
Sum of electronic and thermal Enthalpies -714.019557 Eh
Sum of electronic and thermal Free Energies -714.084053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9340 0.3876 0.6386 1.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5217 -97.9098 -105.5079 4.1837 2.6884 0.8961

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