GENERAL INFO

Title: 000015872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11165
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: -828.791915565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6210 -0.4671 1.0686 1.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4114 -108.3191 -122.5618 0.4445 0.1558 2.0272

JOB |

Energies

Energy Value Units
SCF Done: -828.791881263 Eh
Zero-point correction 0.375583 Eh
Thermal correction to Energy 0.397324 Eh
Thermal correction to Enthalpy 0.398268 Eh
Thermal correction to Gibbs Free Energy 0.323289 Eh
Sum of electronic and zero-point Energies -828.416298 Eh
Sum of electronic and thermal Energies -828.394558 Eh
Sum of electronic and thermal Enthalpies -828.393614 Eh
Sum of electronic and thermal Free Energies -828.468593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5082 0.1916 1.2949 1.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2151 -108.3297 -122.4277 0.3153 1.4107 2.0665

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