GENERAL INFO

Title: 000230085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141109
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: -671.797109064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8835 -0.6129 1.3801 1.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4683 -84.5609 -91.0847 1.2770 -1.0324 0.8658

JOB |

Energies

Energy Value Units
SCF Done: -671.797081791 Eh
Zero-point correction 0.267547 Eh
Thermal correction to Energy 0.283461 Eh
Thermal correction to Enthalpy 0.284405 Eh
Thermal correction to Gibbs Free Energy 0.221335 Eh
Sum of electronic and zero-point Energies -671.529535 Eh
Sum of electronic and thermal Energies -671.513621 Eh
Sum of electronic and thermal Enthalpies -671.512677 Eh
Sum of electronic and thermal Free Energies -671.575747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5674 -1.5140 -0.6680 1.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3112 -87.9415 -87.9338 -1.1955 0.8623 -2.9682

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