GENERAL INFO

Title: 000277863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177387
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: -518.146747785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9238 -1.0765 1.7445 2.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7797 -61.0955 -72.3749 -1.7496 -4.0958 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -518.146747563 Eh
Zero-point correction 0.210572 Eh
Thermal correction to Energy 0.221350 Eh
Thermal correction to Enthalpy 0.222294 Eh
Thermal correction to Gibbs Free Energy 0.174273 Eh
Sum of electronic and zero-point Energies -517.936176 Eh
Sum of electronic and thermal Energies -517.925398 Eh
Sum of electronic and thermal Enthalpies -517.924454 Eh
Sum of electronic and thermal Free Energies -517.972474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9091 1.1401 -1.7112 2.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8924 -61.1909 -72.5180 2.0368 3.8686 0.2082

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