GENERAL INFO

Title: 000062338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44395
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: -519.320413069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5406 0.4442 1.9609 3.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2063 -68.3039 -78.9869 1.3461 7.4446 -6.8955

JOB |

Energies

Energy Value Units
SCF Done: -519.320411465 Eh
Zero-point correction 0.230628 Eh
Thermal correction to Energy 0.243005 Eh
Thermal correction to Enthalpy 0.243949 Eh
Thermal correction to Gibbs Free Energy 0.191540 Eh
Sum of electronic and zero-point Energies -519.089784 Eh
Sum of electronic and thermal Energies -519.077407 Eh
Sum of electronic and thermal Enthalpies -519.076463 Eh
Sum of electronic and thermal Free Energies -519.128871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4976 0.4961 2.0033 3.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3919 -67.9661 -79.1315 1.2580 7.5008 -6.4472

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