GENERAL INFO

Title: 000036763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1
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: -596.640716471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0472 0.0219 -0.0157 2.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3610 -83.2242 -84.0520 -1.4394 -3.6765 -0.2613

JOB |

Energies

Energy Value Units
SCF Done: -596.640731569 Eh
Zero-point correction 0.264325 Eh
Thermal correction to Energy 0.278575 Eh
Thermal correction to Enthalpy 0.279520 Eh
Thermal correction to Gibbs Free Energy 0.221858 Eh
Sum of electronic and zero-point Energies -596.376407 Eh
Sum of electronic and thermal Energies -596.362156 Eh
Sum of electronic and thermal Enthalpies -596.361212 Eh
Sum of electronic and thermal Free Energies -596.418873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0464 -0.0468 -0.0123 2.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2507 -83.1979 -84.0463 2.1407 -3.1721 0.3084

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