GENERAL INFO

Title: 000251470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154995
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: -519.329807170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4726 0.6016 -1.6080 2.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3783 -68.1805 -74.3363 -2.6594 -3.2140 0.9671

JOB |

Energies

Energy Value Units
SCF Done: -519.329781074 Eh
Zero-point correction 0.228676 Eh
Thermal correction to Energy 0.241904 Eh
Thermal correction to Enthalpy 0.242848 Eh
Thermal correction to Gibbs Free Energy 0.186381 Eh
Sum of electronic and zero-point Energies -519.101105 Eh
Sum of electronic and thermal Energies -519.087877 Eh
Sum of electronic and thermal Enthalpies -519.086933 Eh
Sum of electronic and thermal Free Energies -519.143400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3887 -0.3648 -1.7477 2.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6056 -68.1542 -74.6454 -3.0156 1.9724 0.1088

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