GENERAL INFO

Title: 000244041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147251
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: -671.800825437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0404 -0.8023 1.0050 1.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8013 -91.3835 -85.8169 -2.3429 -2.4566 8.9151

JOB |

Energies

Energy Value Units
SCF Done: -671.800798853 Eh
Zero-point correction 0.266751 Eh
Thermal correction to Energy 0.282502 Eh
Thermal correction to Enthalpy 0.283447 Eh
Thermal correction to Gibbs Free Energy 0.223189 Eh
Sum of electronic and zero-point Energies -671.534048 Eh
Sum of electronic and thermal Energies -671.518296 Eh
Sum of electronic and thermal Enthalpies -671.517352 Eh
Sum of electronic and thermal Free Energies -671.577610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9957 -1.3206 0.0261 1.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5160 -96.9168 -80.2593 -0.1627 -3.4288 -4.2234

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