GENERAL INFO

Title: 000245605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152314
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: -671.840454150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3900 1.9640 -0.2262 2.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3682 -86.2085 -92.8724 1.2788 -0.7977 -0.2721

JOB |

Energies

Energy Value Units
SCF Done: -671.840447618 Eh
Zero-point correction 0.266133 Eh
Thermal correction to Energy 0.282027 Eh
Thermal correction to Enthalpy 0.282971 Eh
Thermal correction to Gibbs Free Energy 0.221379 Eh
Sum of electronic and zero-point Energies -671.574315 Eh
Sum of electronic and thermal Energies -671.558421 Eh
Sum of electronic and thermal Enthalpies -671.557476 Eh
Sum of electronic and thermal Free Energies -671.619069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4052 -1.9582 0.2478 2.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4165 -86.2362 -92.9451 -1.0418 -0.1418 -0.1374

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