GENERAL INFO

Title: 000075945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47690
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: -596.665125902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4411 2.6805 2.7555 3.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4986 -82.5034 -88.8490 3.7146 1.2594 -5.7309

JOB |

Energies

Energy Value Units
SCF Done: -596.665094638 Eh
Zero-point correction 0.262865 Eh
Thermal correction to Energy 0.277968 Eh
Thermal correction to Enthalpy 0.278912 Eh
Thermal correction to Gibbs Free Energy 0.220021 Eh
Sum of electronic and zero-point Energies -596.402229 Eh
Sum of electronic and thermal Energies -596.387126 Eh
Sum of electronic and thermal Enthalpies -596.386182 Eh
Sum of electronic and thermal Free Energies -596.445074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7332 2.6378 -2.7338 3.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9455 -83.1403 -89.2985 -2.4195 0.2203 6.0319

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