GENERAL INFO

Title: 000028635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22941
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: -844.835275451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4978 -3.4541 2.2088 4.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6885 -115.1488 -119.5040 -11.3824 1.9613 -0.2582

JOB |

Energies

Energy Value Units
SCF Done: -844.835211692 Eh
Zero-point correction 0.367314 Eh
Thermal correction to Energy 0.388014 Eh
Thermal correction to Enthalpy 0.388958 Eh
Thermal correction to Gibbs Free Energy 0.315696 Eh
Sum of electronic and zero-point Energies -844.467898 Eh
Sum of electronic and thermal Energies -844.447198 Eh
Sum of electronic and thermal Enthalpies -844.446254 Eh
Sum of electronic and thermal Free Energies -844.519516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4859 -3.6743 -1.8337 4.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3475 -115.5597 -119.3559 12.2557 1.8394 -0.0662

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