GENERAL INFO

Title: 000057306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -769.686146490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1496 -0.6803 -4.0801 4.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0493 -104.2267 -114.5251 0.7470 -2.6784 4.9185

JOB |

Energies

Energy Value Units
SCF Done: -769.686162186 Eh
Zero-point correction 0.361794 Eh
Thermal correction to Energy 0.382399 Eh
Thermal correction to Enthalpy 0.383343 Eh
Thermal correction to Gibbs Free Energy 0.309177 Eh
Sum of electronic and zero-point Energies -769.324368 Eh
Sum of electronic and thermal Energies -769.303763 Eh
Sum of electronic and thermal Enthalpies -769.302819 Eh
Sum of electronic and thermal Free Energies -769.376986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2011 -1.2752 3.9324 4.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0568 -103.0686 -115.8467 -0.5687 -1.6515 -3.1418

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