GENERAL INFO

Title: 000143354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 1
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: -519.329442464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6963 -1.1287 -1.5038 2.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7836 -67.0938 -77.9573 -7.7704 8.2235 2.9923

JOB |

Energies

Energy Value Units
SCF Done: -519.329418351 Eh
Zero-point correction 0.230154 Eh
Thermal correction to Energy 0.243078 Eh
Thermal correction to Enthalpy 0.244022 Eh
Thermal correction to Gibbs Free Energy 0.189952 Eh
Sum of electronic and zero-point Energies -519.099264 Eh
Sum of electronic and thermal Energies -519.086341 Eh
Sum of electronic and thermal Enthalpies -519.085396 Eh
Sum of electronic and thermal Free Energies -519.139466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6602 -1.4440 -1.2242 2.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9094 -66.5061 -79.2011 -5.5937 9.1331 0.6244

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