GENERAL INFO

Title: 000151764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -594.416860494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9250 -1.3857 0.2984 1.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5125 -73.2299 -79.3116 -1.5337 5.4076 -2.8181

JOB |

Energies

Energy Value Units
SCF Done: -594.416859091 Eh
Zero-point correction 0.232973 Eh
Thermal correction to Energy 0.247327 Eh
Thermal correction to Enthalpy 0.248272 Eh
Thermal correction to Gibbs Free Energy 0.189609 Eh
Sum of electronic and zero-point Energies -594.183886 Eh
Sum of electronic and thermal Energies -594.169532 Eh
Sum of electronic and thermal Enthalpies -594.168588 Eh
Sum of electronic and thermal Free Energies -594.227250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9454 -1.3934 0.1702 1.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6343 -72.3725 -80.2620 3.0926 5.0576 0.4328

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