GENERAL INFO

Title: 000239656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO
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: -677.487448221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9066 0.1086 1.5080 1.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1569 -103.1159 -99.9623 3.0616 6.5151 -0.9233

JOB |

Energies

Energy Value Units
SCF Done: -677.487365360 Eh
Zero-point correction 0.362779 Eh
Thermal correction to Energy 0.381673 Eh
Thermal correction to Enthalpy 0.382617 Eh
Thermal correction to Gibbs Free Energy 0.312373 Eh
Sum of electronic and zero-point Energies -677.124586 Eh
Sum of electronic and thermal Energies -677.105692 Eh
Sum of electronic and thermal Enthalpies -677.104748 Eh
Sum of electronic and thermal Free Energies -677.174992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8883 -0.1883 1.5111 1.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3638 -103.3518 -99.6888 3.3192 -6.6040 1.0902

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