GENERAL INFO

Title: 000272296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171357
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: -671.763523040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5316 1.2894 -1.5042 3.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8711 -89.9131 -93.8051 -16.6829 14.6717 -1.5663

JOB |

Energies

Energy Value Units
SCF Done: -671.763561584 Eh
Zero-point correction 0.265773 Eh
Thermal correction to Energy 0.281606 Eh
Thermal correction to Enthalpy 0.282551 Eh
Thermal correction to Gibbs Free Energy 0.222260 Eh
Sum of electronic and zero-point Energies -671.497789 Eh
Sum of electronic and thermal Energies -671.481955 Eh
Sum of electronic and thermal Enthalpies -671.481011 Eh
Sum of electronic and thermal Free Energies -671.541302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5351 -1.9716 0.1397 3.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4158 -90.1011 -93.5601 21.9897 0.5084 1.6928

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