GENERAL INFO

Title: 000050781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32685
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: -844.850439612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6226 -3.8656 2.4774 5.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8998 -111.3469 -120.1640 19.7311 0.3092 -0.8387

JOB |

Energies

Energy Value Units
SCF Done: -844.850443208 Eh
Zero-point correction 0.366500 Eh
Thermal correction to Energy 0.388034 Eh
Thermal correction to Enthalpy 0.388978 Eh
Thermal correction to Gibbs Free Energy 0.314192 Eh
Sum of electronic and zero-point Energies -844.483943 Eh
Sum of electronic and thermal Energies -844.462409 Eh
Sum of electronic and thermal Enthalpies -844.461465 Eh
Sum of electronic and thermal Free Energies -844.536251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7238 3.8749 2.3506 5.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5541 -112.8185 -120.2420 19.7019 -0.3256 0.4751

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