GENERAL INFO

Title: 000080104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 2
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: -828.713756289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8450 0.2063 -0.9389 1.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5448 -115.3395 -115.4758 -1.2387 4.4362 -4.9225

JOB |

Energies

Energy Value Units
SCF Done: -828.713701457 Eh
Zero-point correction 0.375717 Eh
Thermal correction to Energy 0.397128 Eh
Thermal correction to Enthalpy 0.398072 Eh
Thermal correction to Gibbs Free Energy 0.322722 Eh
Sum of electronic and zero-point Energies -828.337984 Eh
Sum of electronic and thermal Energies -828.316574 Eh
Sum of electronic and thermal Enthalpies -828.315630 Eh
Sum of electronic and thermal Free Energies -828.390979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9013 0.1170 0.9009 1.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5245 -116.3109 -114.8317 -1.8018 -4.7390 -3.7880

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