GENERAL INFO

Title: 000060730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -843.532598603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4122 0.5987 0.0962 1.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0182 -111.6759 -109.6997 3.9865 -3.0403 -1.0439

JOB |

Energies

Energy Value Units
SCF Done: -843.532648509 Eh
Zero-point correction 0.342285 Eh
Thermal correction to Energy 0.363323 Eh
Thermal correction to Enthalpy 0.364267 Eh
Thermal correction to Gibbs Free Energy 0.288768 Eh
Sum of electronic and zero-point Energies -843.190364 Eh
Sum of electronic and thermal Energies -843.169326 Eh
Sum of electronic and thermal Enthalpies -843.168382 Eh
Sum of electronic and thermal Free Energies -843.243880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3662 -0.3839 -0.5912 1.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6722 -110.2379 -112.1304 -4.2515 -1.5156 -0.7886

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