GENERAL INFO

Title: 000280751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO
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: -672.740198513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7098 2.8647 0.0072 3.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5314 -99.4972 -93.9627 -10.0000 1.6666 1.4242

JOB |

Energies

Energy Value Units
SCF Done: -672.740188378 Eh
Zero-point correction 0.279522 Eh
Thermal correction to Energy 0.292908 Eh
Thermal correction to Enthalpy 0.293853 Eh
Thermal correction to Gibbs Free Energy 0.238179 Eh
Sum of electronic and zero-point Energies -672.460666 Eh
Sum of electronic and thermal Energies -672.447280 Eh
Sum of electronic and thermal Enthalpies -672.446336 Eh
Sum of electronic and thermal Free Energies -672.502009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9185 -2.7108 0.3154 3.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3101 -100.4919 -94.5907 8.4510 -2.5920 2.5256

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