GENERAL INFO

Title: 000108097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 2
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: -594.449889926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0143 -2.0512 -0.0790 2.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9933 -94.0626 -77.9659 -5.8318 -0.9711 -0.9668

JOB |

Energies

Energy Value Units
SCF Done: -594.449860772 Eh
Zero-point correction 0.230044 Eh
Thermal correction to Energy 0.245442 Eh
Thermal correction to Enthalpy 0.246387 Eh
Thermal correction to Gibbs Free Energy 0.184583 Eh
Sum of electronic and zero-point Energies -594.219816 Eh
Sum of electronic and thermal Energies -594.204418 Eh
Sum of electronic and thermal Enthalpies -594.203474 Eh
Sum of electronic and thermal Free Energies -594.265278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9654 -2.0704 0.1539 2.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2083 -94.4088 -78.0584 5.6129 -1.2596 1.6210

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