GENERAL INFO

Title: 000247864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO
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: -637.095458481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1391 -0.0692 1.7816 1.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7269 -94.2332 -93.0509 -1.0244 0.1813 0.1465

JOB |

Energies

Energy Value Units
SCF Done: -637.095448151 Eh
Zero-point correction 0.312347 Eh
Thermal correction to Energy 0.329330 Eh
Thermal correction to Enthalpy 0.330274 Eh
Thermal correction to Gibbs Free Energy 0.267020 Eh
Sum of electronic and zero-point Energies -636.783101 Eh
Sum of electronic and thermal Energies -636.766118 Eh
Sum of electronic and thermal Enthalpies -636.765174 Eh
Sum of electronic and thermal Free Energies -636.828428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1534 -0.3257 1.7520 1.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7576 -94.1727 -93.1722 -1.5003 0.0212 -0.0305

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