GENERAL INFO

Title: 000090567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 1
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: -637.092676333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9455 2.3320 -2.2094 4.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6513 -91.0636 -94.1213 -2.2422 2.0501 4.1145

JOB |

Energies

Energy Value Units
SCF Done: -637.092347067 Eh
Zero-point correction 0.317102 Eh
Thermal correction to Energy 0.331937 Eh
Thermal correction to Enthalpy 0.332881 Eh
Thermal correction to Gibbs Free Energy 0.274913 Eh
Sum of electronic and zero-point Energies -636.775245 Eh
Sum of electronic and thermal Energies -636.760410 Eh
Sum of electronic and thermal Enthalpies -636.759466 Eh
Sum of electronic and thermal Free Energies -636.817434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9500 1.9915 2.5168 4.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1377 -90.0821 -95.2173 2.1805 2.5637 -3.5853

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