GENERAL INFO

Title: 000295094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185736
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: -753.687971896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7797 -3.7267 -0.0170 3.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9619 -108.9628 -113.3924 1.7162 0.0126 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -753.687969126 Eh
Zero-point correction 0.374386 Eh
Thermal correction to Energy 0.395247 Eh
Thermal correction to Enthalpy 0.396191 Eh
Thermal correction to Gibbs Free Energy 0.322223 Eh
Sum of electronic and zero-point Energies -753.313583 Eh
Sum of electronic and thermal Energies -753.292722 Eh
Sum of electronic and thermal Enthalpies -753.291778 Eh
Sum of electronic and thermal Free Energies -753.365746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7667 3.7295 0.0004 3.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6346 -108.9568 -113.3924 -2.5831 -0.0086 -0.0012

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