GENERAL INFO

Title: 000183991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112979
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: -519.347586765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0654 -1.9130 -1.6868 2.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2938 -63.4530 -80.5154 2.4323 -5.2488 -0.5567

JOB |

Energies

Energy Value Units
SCF Done: -519.347583245 Eh
Zero-point correction 0.229558 Eh
Thermal correction to Energy 0.242598 Eh
Thermal correction to Enthalpy 0.243542 Eh
Thermal correction to Gibbs Free Energy 0.191188 Eh
Sum of electronic and zero-point Energies -519.118025 Eh
Sum of electronic and thermal Energies -519.104985 Eh
Sum of electronic and thermal Enthalpies -519.104041 Eh
Sum of electronic and thermal Free Energies -519.156395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1048 -1.9973 -1.5590 2.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3153 -63.9658 -80.1225 2.1689 -5.4417 -1.5915

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