GENERAL INFO

Title: 000058444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -844.830822189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3742 1.7199 1.1385 2.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8595 -112.7477 -110.0771 -6.5313 -3.3750 0.0456

JOB |

Energies

Energy Value Units
SCF Done: -844.830809623 Eh
Zero-point correction 0.368406 Eh
Thermal correction to Energy 0.389555 Eh
Thermal correction to Enthalpy 0.390499 Eh
Thermal correction to Gibbs Free Energy 0.312321 Eh
Sum of electronic and zero-point Energies -844.462404 Eh
Sum of electronic and thermal Energies -844.441255 Eh
Sum of electronic and thermal Enthalpies -844.440310 Eh
Sum of electronic and thermal Free Energies -844.518489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3244 1.6788 1.2122 2.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3220 -113.0675 -110.0111 -5.9655 -3.3594 -0.1066

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