GENERAL INFO

Title: 000027094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18750
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: -844.835062677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8673 2.2343 -2.9789 4.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2947 -116.5430 -118.2863 6.0881 -4.5034 -1.5318

JOB |

Energies

Energy Value Units
SCF Done: -844.835066497 Eh
Zero-point correction 0.367410 Eh
Thermal correction to Energy 0.388989 Eh
Thermal correction to Enthalpy 0.389933 Eh
Thermal correction to Gibbs Free Energy 0.313661 Eh
Sum of electronic and zero-point Energies -844.467656 Eh
Sum of electronic and thermal Energies -844.446077 Eh
Sum of electronic and thermal Enthalpies -844.445133 Eh
Sum of electronic and thermal Free Energies -844.521405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8488 2.1474 -3.0595 4.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0637 -117.0189 -118.1428 5.9331 -5.8333 -1.3525

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