GENERAL INFO

Title: 000278958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174684
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: -671.742660388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7422 -0.2747 2.8999 3.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1402 -88.2267 -103.8456 2.4287 -4.5224 -2.1885

JOB |

Energies

Energy Value Units
SCF Done: -671.742641580 Eh
Zero-point correction 0.262228 Eh
Thermal correction to Energy 0.280115 Eh
Thermal correction to Enthalpy 0.281059 Eh
Thermal correction to Gibbs Free Energy 0.214736 Eh
Sum of electronic and zero-point Energies -671.480413 Eh
Sum of electronic and thermal Energies -671.462527 Eh
Sum of electronic and thermal Enthalpies -671.461583 Eh
Sum of electronic and thermal Free Energies -671.527905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0214 -1.8066 2.1749 3.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1368 -100.0108 -92.0802 2.2638 3.8632 8.4727

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