GENERAL INFO

Title: 000064386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40045
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: -594.433844295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3864 -0.0038 -0.7569 4.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2773 -78.9973 -73.8106 -0.0058 0.7329 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -594.433702063 Eh
Zero-point correction 0.240146 Eh
Thermal correction to Energy 0.250149 Eh
Thermal correction to Enthalpy 0.251093 Eh
Thermal correction to Gibbs Free Energy 0.204409 Eh
Sum of electronic and zero-point Energies -594.193556 Eh
Sum of electronic and thermal Energies -594.183553 Eh
Sum of electronic and thermal Enthalpies -594.182609 Eh
Sum of electronic and thermal Free Energies -594.229293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3161 0.0055 -1.0874 4.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9603 -78.9980 -74.0683 0.0008 -2.1218 -0.0004

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