GENERAL INFO

Title: 000037906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -750.286356936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4185 0.1536 1.9019 2.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1456 -95.1743 -105.7075 2.4174 6.8193 -3.0249

JOB |

Energies

Energy Value Units
SCF Done: -750.285983285 Eh
Zero-point correction 0.329368 Eh
Thermal correction to Energy 0.343818 Eh
Thermal correction to Enthalpy 0.344762 Eh
Thermal correction to Gibbs Free Energy 0.287717 Eh
Sum of electronic and zero-point Energies -749.956616 Eh
Sum of electronic and thermal Energies -749.942165 Eh
Sum of electronic and thermal Enthalpies -749.941221 Eh
Sum of electronic and thermal Free Energies -749.998267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5293 0.1313 1.8151 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0723 -94.5117 -105.4921 1.3241 -7.0844 1.2767

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