GENERAL INFO

Title: 000044518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -638.626044566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6744 -0.8725 -0.5766 16.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.1590 -78.5712 -87.2706 -8.8168 2.1909 0.0330

JOB |

Energies

Energy Value Units
SCF Done: -638.626069045 Eh
Zero-point correction 0.349676 Eh
Thermal correction to Energy 0.367081 Eh
Thermal correction to Enthalpy 0.368025 Eh
Thermal correction to Gibbs Free Energy 0.303008 Eh
Sum of electronic and zero-point Energies -638.276394 Eh
Sum of electronic and thermal Energies -638.258988 Eh
Sum of electronic and thermal Enthalpies -638.258044 Eh
Sum of electronic and thermal Free Energies -638.323061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4571 -0.7655 0.4515 15.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.2418 -78.6786 -87.2857 8.0094 2.9220 0.2578

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