GENERAL INFO

Title: 000010767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6394
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: -750.288973699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4144 -2.5247 -0.8855 2.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6763 -102.8284 -105.2568 -1.8030 3.7735 0.0711

JOB |

Energies

Energy Value Units
SCF Done: -750.288967828 Eh
Zero-point correction 0.321881 Eh
Thermal correction to Energy 0.340390 Eh
Thermal correction to Enthalpy 0.341334 Eh
Thermal correction to Gibbs Free Energy 0.275081 Eh
Sum of electronic and zero-point Energies -749.967087 Eh
Sum of electronic and thermal Energies -749.948578 Eh
Sum of electronic and thermal Enthalpies -749.947634 Eh
Sum of electronic and thermal Free Energies -750.013887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4786 2.5017 0.9174 2.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9100 -102.6569 -105.2463 2.6059 -3.5790 0.0598

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