GENERAL INFO

Title: 000045678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -844.014397589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3147 -2.3960 -1.0958 9.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2588 -89.9961 -110.5322 -12.1509 8.6578 2.4403

JOB |

Energies

Energy Value Units
SCF Done: -844.014423725 Eh
Zero-point correction 0.361775 Eh
Thermal correction to Energy 0.381378 Eh
Thermal correction to Enthalpy 0.382322 Eh
Thermal correction to Gibbs Free Energy 0.313959 Eh
Sum of electronic and zero-point Energies -843.652649 Eh
Sum of electronic and thermal Energies -843.633046 Eh
Sum of electronic and thermal Enthalpies -843.632102 Eh
Sum of electronic and thermal Free Energies -843.700465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2456 -2.0957 -0.9868 9.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8097 -90.6737 -110.8988 -6.8755 9.2846 0.4712

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