GENERAL INFO

Title: 000244048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N3
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: -710.554529840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0907 -1.0102 2.3975 4.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4858 -105.4568 -102.2371 1.6913 -0.9331 -2.8720

JOB |

Energies

Energy Value Units
SCF Done: -710.554598109 Eh
Zero-point correction 0.349167 Eh
Thermal correction to Energy 0.367069 Eh
Thermal correction to Enthalpy 0.368013 Eh
Thermal correction to Gibbs Free Energy 0.302906 Eh
Sum of electronic and zero-point Energies -710.205431 Eh
Sum of electronic and thermal Energies -710.187529 Eh
Sum of electronic and thermal Enthalpies -710.186585 Eh
Sum of electronic and thermal Free Energies -710.251692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2651 2.3524 0.3617 4.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2162 -100.1370 -107.0554 2.6238 0.3141 0.9808

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