GENERAL INFO

Title: 000017076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11981
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: -596.659387418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9087 2.9942 1.0183 4.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1264 -83.7341 -85.7402 3.4477 1.9510 -2.5072

JOB |

Energies

Energy Value Units
SCF Done: -596.659359792 Eh
Zero-point correction 0.263688 Eh
Thermal correction to Energy 0.278379 Eh
Thermal correction to Enthalpy 0.279323 Eh
Thermal correction to Gibbs Free Energy 0.219250 Eh
Sum of electronic and zero-point Energies -596.395672 Eh
Sum of electronic and thermal Energies -596.380981 Eh
Sum of electronic and thermal Enthalpies -596.380037 Eh
Sum of electronic and thermal Free Energies -596.440109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8185 2.9531 1.3431 4.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4995 -82.8280 -86.5343 3.0168 1.8109 -2.3138

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