GENERAL INFO

Title: 000202478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -675.138789400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7749 -0.3355 0.3259 0.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0345 -98.1366 -98.1496 -4.8903 4.2841 -0.5483

JOB |

Energies

Energy Value Units
SCF Done: -675.138858945 Eh
Zero-point correction 0.321331 Eh
Thermal correction to Energy 0.337365 Eh
Thermal correction to Enthalpy 0.338309 Eh
Thermal correction to Gibbs Free Energy 0.276916 Eh
Sum of electronic and zero-point Energies -674.817528 Eh
Sum of electronic and thermal Energies -674.801494 Eh
Sum of electronic and thermal Enthalpies -674.800550 Eh
Sum of electronic and thermal Free Energies -674.861943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7697 -0.4181 0.2274 0.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9015 -97.7526 -98.3807 -6.0686 2.9605 -0.5413

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