GENERAL INFO

Title: 000057565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35852
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: -556.341728827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7293 -0.4392 -1.7559 1.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1398 -77.6577 -71.6430 -2.2367 2.5707 -0.7533

JOB |

Energies

Energy Value Units
SCF Done: -556.341687228 Eh
Zero-point correction 0.226265 Eh
Thermal correction to Energy 0.238710 Eh
Thermal correction to Enthalpy 0.239655 Eh
Thermal correction to Gibbs Free Energy 0.185357 Eh
Sum of electronic and zero-point Energies -556.115422 Eh
Sum of electronic and thermal Energies -556.102977 Eh
Sum of electronic and thermal Enthalpies -556.102033 Eh
Sum of electronic and thermal Free Energies -556.156330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7342 -1.0622 1.4631 1.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0700 -77.2636 -71.8461 0.9460 3.0951 -1.7218

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