GENERAL INFO

Title: 000053953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -730.441536168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3843 -3.3990 -1.8161 3.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7132 -99.1949 -105.8540 -5.7331 -1.9209 0.5531

JOB |

Energies

Energy Value Units
SCF Done: -730.441482288 Eh
Zero-point correction 0.333318 Eh
Thermal correction to Energy 0.351340 Eh
Thermal correction to Enthalpy 0.352285 Eh
Thermal correction to Gibbs Free Energy 0.285535 Eh
Sum of electronic and zero-point Energies -730.108164 Eh
Sum of electronic and thermal Energies -730.090142 Eh
Sum of electronic and thermal Enthalpies -730.089198 Eh
Sum of electronic and thermal Free Energies -730.155947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3079 -3.7077 1.0749 3.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3682 -99.5804 -105.8458 5.2388 -0.5673 0.9403

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