GENERAL INFO

Title: 000220552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO
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: -519.328186781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5222 0.2956 -0.4000 2.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6076 -73.0350 -73.2694 -7.1598 3.5452 -0.6522

JOB |

Energies

Energy Value Units
SCF Done: -519.328152064 Eh
Zero-point correction 0.229141 Eh
Thermal correction to Energy 0.242199 Eh
Thermal correction to Enthalpy 0.243143 Eh
Thermal correction to Gibbs Free Energy 0.189317 Eh
Sum of electronic and zero-point Energies -519.099011 Eh
Sum of electronic and thermal Energies -519.085953 Eh
Sum of electronic and thermal Enthalpies -519.085009 Eh
Sum of electronic and thermal Free Energies -519.138836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4352 0.5083 0.6485 2.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6742 -73.2511 -74.0198 6.8052 0.4111 -0.5218

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