GENERAL INFO

Title: 000262170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO
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: -670.340774606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6140 2.2769 -1.5414 3.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9389 -84.5573 -93.3569 4.6336 -2.4954 -10.8880

JOB |

Energies

Energy Value Units
SCF Done: -670.340743477 Eh
Zero-point correction 0.230464 Eh
Thermal correction to Energy 0.244336 Eh
Thermal correction to Enthalpy 0.245280 Eh
Thermal correction to Gibbs Free Energy 0.188379 Eh
Sum of electronic and zero-point Energies -670.110280 Eh
Sum of electronic and thermal Energies -670.096407 Eh
Sum of electronic and thermal Enthalpies -670.095463 Eh
Sum of electronic and thermal Free Energies -670.152364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7360 2.6741 0.0043 3.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4074 -77.4791 -100.7084 5.1768 0.0226 -0.0346

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