GENERAL INFO

Title: 000278954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO
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: -518.133201071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9641 0.9386 -0.6184 1.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6590 -71.9434 -69.9440 4.0356 0.0645 1.2203

JOB |

Energies

Energy Value Units
SCF Done: -518.133193182 Eh
Zero-point correction 0.209425 Eh
Thermal correction to Energy 0.220223 Eh
Thermal correction to Enthalpy 0.221167 Eh
Thermal correction to Gibbs Free Energy 0.172596 Eh
Sum of electronic and zero-point Energies -517.923768 Eh
Sum of electronic and thermal Energies -517.912971 Eh
Sum of electronic and thermal Enthalpies -517.912026 Eh
Sum of electronic and thermal Free Energies -517.960597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9393 0.9105 -0.6940 1.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8441 -72.0802 -69.8919 3.7515 -0.3732 0.9427

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