GENERAL INFO

Title: 000289273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183512
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: -671.765994956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5301 -1.2442 -2.1637 2.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3478 -91.8356 -92.7894 13.5639 2.8535 -6.0921

JOB |

Energies

Energy Value Units
SCF Done: -671.765991631 Eh
Zero-point correction 0.269946 Eh
Thermal correction to Energy 0.284614 Eh
Thermal correction to Enthalpy 0.285558 Eh
Thermal correction to Gibbs Free Energy 0.228059 Eh
Sum of electronic and zero-point Energies -671.496046 Eh
Sum of electronic and thermal Energies -671.481378 Eh
Sum of electronic and thermal Enthalpies -671.480433 Eh
Sum of electronic and thermal Free Energies -671.537933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5058 1.2595 2.1606 2.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6356 -91.6023 -92.6621 -13.6909 -2.8279 -5.8645

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