GENERAL INFO

Title: 000042951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29572
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: -594.435975119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9952 -1.9715 0.8106 2.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3580 -81.8179 -77.6357 5.1546 1.1218 0.3249

JOB |

Energies

Energy Value Units
SCF Done: -594.435987252 Eh
Zero-point correction 0.232265 Eh
Thermal correction to Energy 0.245178 Eh
Thermal correction to Enthalpy 0.246123 Eh
Thermal correction to Gibbs Free Energy 0.192441 Eh
Sum of electronic and zero-point Energies -594.203722 Eh
Sum of electronic and thermal Energies -594.190809 Eh
Sum of electronic and thermal Enthalpies -594.189865 Eh
Sum of electronic and thermal Free Energies -594.243547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0039 1.9511 0.8485 2.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3555 -82.0113 -77.8137 5.2510 -0.7307 -0.5668

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