GENERAL INFO

Title: 000137484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70979
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: -594.519502110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8249 1.1408 0.0635 3.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2141 -78.4520 -79.4670 -6.7414 0.0426 -0.1794

JOB |

Energies

Energy Value Units
SCF Done: -594.519501412 Eh
Zero-point correction 0.232167 Eh
Thermal correction to Energy 0.247295 Eh
Thermal correction to Enthalpy 0.248239 Eh
Thermal correction to Gibbs Free Energy 0.189399 Eh
Sum of electronic and zero-point Energies -594.287335 Eh
Sum of electronic and thermal Energies -594.272207 Eh
Sum of electronic and thermal Enthalpies -594.271263 Eh
Sum of electronic and thermal Free Energies -594.330102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7995 -1.2037 0.0047 3.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5365 -78.8055 -79.4603 6.2731 0.0168 0.0055

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