GENERAL INFO

Title: 000017826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11448
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: -519.317539820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3940 -0.3809 0.4500 1.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0243 -66.6315 -73.4315 -5.3706 -1.4763 -3.8830

JOB |

Energies

Energy Value Units
SCF Done: -519.317550032 Eh
Zero-point correction 0.230834 Eh
Thermal correction to Energy 0.243464 Eh
Thermal correction to Enthalpy 0.244408 Eh
Thermal correction to Gibbs Free Energy 0.189737 Eh
Sum of electronic and zero-point Energies -519.086716 Eh
Sum of electronic and thermal Energies -519.074086 Eh
Sum of electronic and thermal Enthalpies -519.073142 Eh
Sum of electronic and thermal Free Energies -519.127813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3921 0.3772 -0.4588 1.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2950 -66.7700 -73.3149 5.3495 1.4678 -3.9675

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