GENERAL INFO

Title: 000171938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -556.408428285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3843 1.4747 -0.7458 2.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3279 -68.1043 -74.0368 0.1535 -2.6998 2.2803

JOB |

Energies

Energy Value Units
SCF Done: -556.408435335 Eh
Zero-point correction 0.225018 Eh
Thermal correction to Energy 0.238247 Eh
Thermal correction to Enthalpy 0.239192 Eh
Thermal correction to Gibbs Free Energy 0.186796 Eh
Sum of electronic and zero-point Energies -556.183417 Eh
Sum of electronic and thermal Energies -556.170188 Eh
Sum of electronic and thermal Enthalpies -556.169244 Eh
Sum of electronic and thermal Free Energies -556.221640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5201 -1.3755 -0.6670 2.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4254 -68.2515 -74.0595 0.0439 2.2572 -2.6595

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