GENERAL INFO

Title: 000228888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.935727184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2086 -2.8568 1.8255 3.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7798 -94.1423 -82.6224 -5.8323 4.9968 -3.8539

JOB |

Energies

Energy Value Units
SCF Done: -635.935773910 Eh
Zero-point correction 0.290265 Eh
Thermal correction to Energy 0.307101 Eh
Thermal correction to Enthalpy 0.308045 Eh
Thermal correction to Gibbs Free Energy 0.245558 Eh
Sum of electronic and zero-point Energies -635.645509 Eh
Sum of electronic and thermal Energies -635.628673 Eh
Sum of electronic and thermal Enthalpies -635.627729 Eh
Sum of electronic and thermal Free Energies -635.690216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 2.9347 -1.7099 3.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5692 -94.2453 -83.5395 5.9582 -5.1978 -3.8122

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