GENERAL INFO

Title: 000251080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155308
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: -519.335641656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5806 -2.8906 -1.4147 3.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0659 -71.4113 -76.1073 -5.8139 -7.4190 -2.5269

JOB |

Energies

Energy Value Units
SCF Done: -519.335593703 Eh
Zero-point correction 0.230672 Eh
Thermal correction to Energy 0.243263 Eh
Thermal correction to Enthalpy 0.244207 Eh
Thermal correction to Gibbs Free Energy 0.191283 Eh
Sum of electronic and zero-point Energies -519.104921 Eh
Sum of electronic and thermal Energies -519.092331 Eh
Sum of electronic and thermal Enthalpies -519.091387 Eh
Sum of electronic and thermal Free Energies -519.144311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5423 -3.1998 -0.4027 3.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0766 -68.3242 -75.3643 -6.2577 -5.9552 -2.2257

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