GENERAL INFO

Title: 000026760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18929
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: -519.342776222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5471 -2.5933 1.4851 3.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8588 -73.5260 -75.9299 -2.4294 -1.1192 6.3762

JOB |

Energies

Energy Value Units
SCF Done: -519.342798944 Eh
Zero-point correction 0.230259 Eh
Thermal correction to Energy 0.242250 Eh
Thermal correction to Enthalpy 0.243194 Eh
Thermal correction to Gibbs Free Energy 0.193034 Eh
Sum of electronic and zero-point Energies -519.112540 Eh
Sum of electronic and thermal Energies -519.100549 Eh
Sum of electronic and thermal Enthalpies -519.099605 Eh
Sum of electronic and thermal Free Energies -519.149765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5606 2.5758 1.4922 3.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5414 -74.1337 -75.6207 -1.7414 1.0016 -6.3941

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