GENERAL INFO

Title: 000227911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142795
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: -753.669265555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0862 2.8654 -2.7617 4.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2690 -113.8278 -111.1520 6.3776 -1.8641 4.7352

JOB |

Energies

Energy Value Units
SCF Done: -753.669363981 Eh
Zero-point correction 0.374675 Eh
Thermal correction to Energy 0.395592 Eh
Thermal correction to Enthalpy 0.396536 Eh
Thermal correction to Gibbs Free Energy 0.320412 Eh
Sum of electronic and zero-point Energies -753.294689 Eh
Sum of electronic and thermal Energies -753.273772 Eh
Sum of electronic and thermal Enthalpies -753.272828 Eh
Sum of electronic and thermal Free Energies -753.348952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7685 3.0254 -2.6966 4.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9053 -115.8797 -111.0272 4.1912 -0.9758 5.1546

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