GENERAL INFO

Title: 000297740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO2
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: -714.665920314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0681 -1.2825 1.9374 2.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6169 -100.7505 -100.5863 -6.6769 9.7450 1.7121

JOB |

Energies

Energy Value Units
SCF Done: -714.665817687 Eh
Zero-point correction 0.364098 Eh
Thermal correction to Energy 0.383069 Eh
Thermal correction to Enthalpy 0.384013 Eh
Thermal correction to Gibbs Free Energy 0.313838 Eh
Sum of electronic and zero-point Energies -714.301720 Eh
Sum of electronic and thermal Energies -714.282749 Eh
Sum of electronic and thermal Enthalpies -714.281804 Eh
Sum of electronic and thermal Free Energies -714.351980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0977 -1.5854 -1.6971 2.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3146 -101.2333 -100.5690 8.2686 8.3984 -1.8079

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