GENERAL INFO

Title: 000097028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62064
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: -519.266402858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3503 -0.2946 -0.1995 0.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4795 -67.2679 -73.3832 0.6526 -0.2178 -3.0692

JOB |

Energies

Energy Value Units
SCF Done: -519.266443873 Eh
Zero-point correction 0.227507 Eh
Thermal correction to Energy 0.240397 Eh
Thermal correction to Enthalpy 0.241341 Eh
Thermal correction to Gibbs Free Energy 0.188580 Eh
Sum of electronic and zero-point Energies -519.038937 Eh
Sum of electronic and thermal Energies -519.026047 Eh
Sum of electronic and thermal Enthalpies -519.025103 Eh
Sum of electronic and thermal Free Energies -519.077863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3516 -0.2174 0.2804 0.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3999 -66.2621 -74.5033 -1.0256 -0.0198 1.2172

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