GENERAL INFO

Title: 000227912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142794
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: -753.669768410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4778 3.8937 1.2311 4.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0370 -117.3530 -108.0905 -5.6521 -2.2628 -0.1007

JOB |

Energies

Energy Value Units
SCF Done: -753.669789547 Eh
Zero-point correction 0.373816 Eh
Thermal correction to Energy 0.394323 Eh
Thermal correction to Enthalpy 0.395268 Eh
Thermal correction to Gibbs Free Energy 0.324796 Eh
Sum of electronic and zero-point Energies -753.295974 Eh
Sum of electronic and thermal Energies -753.275466 Eh
Sum of electronic and thermal Enthalpies -753.274522 Eh
Sum of electronic and thermal Free Energies -753.344994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4502 4.0870 0.0150 4.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9090 -117.1998 -108.8887 5.7298 -0.4631 -3.0664

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