GENERAL INFO

Title: 000232614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
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: -671.757745099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4620 -2.2869 -1.4803 2.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8976 -96.1929 -97.4283 -2.0278 3.1142 6.2216

JOB |

Energies

Energy Value Units
SCF Done: -671.757747293 Eh
Zero-point correction 0.266761 Eh
Thermal correction to Energy 0.282764 Eh
Thermal correction to Enthalpy 0.283708 Eh
Thermal correction to Gibbs Free Energy 0.221836 Eh
Sum of electronic and zero-point Energies -671.490986 Eh
Sum of electronic and thermal Energies -671.474984 Eh
Sum of electronic and thermal Enthalpies -671.474039 Eh
Sum of electronic and thermal Free Energies -671.535911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2545 2.0522 1.8322 2.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4987 -95.2894 -91.5714 7.3766 -8.2994 4.2706

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