GENERAL INFO

Title: 000058440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35373
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: -844.836438222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4450 2.3146 -0.7374 2.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1212 -116.3813 -107.5349 -0.7008 -0.1368 2.9260

JOB |

Energies

Energy Value Units
SCF Done: -844.836388505 Eh
Zero-point correction 0.367339 Eh
Thermal correction to Energy 0.389011 Eh
Thermal correction to Enthalpy 0.389955 Eh
Thermal correction to Gibbs Free Energy 0.309611 Eh
Sum of electronic and zero-point Energies -844.469050 Eh
Sum of electronic and thermal Energies -844.447378 Eh
Sum of electronic and thermal Enthalpies -844.446433 Eh
Sum of electronic and thermal Free Energies -844.526778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2571 1.3771 -2.0338 2.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9200 -109.5123 -114.1172 0.3076 -0.8833 4.5979

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