GENERAL INFO

Title: 000197808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -672.152765477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6990 1.9951 1.5236 9.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1014 -76.7495 -78.2913 -1.4807 -4.6726 -0.6364

JOB |

Energies

Energy Value Units
SCF Done: -672.152722089 Eh
Zero-point correction 0.283571 Eh
Thermal correction to Energy 0.297630 Eh
Thermal correction to Enthalpy 0.298575 Eh
Thermal correction to Gibbs Free Energy 0.243673 Eh
Sum of electronic and zero-point Energies -671.869151 Eh
Sum of electronic and thermal Energies -671.855092 Eh
Sum of electronic and thermal Enthalpies -671.854148 Eh
Sum of electronic and thermal Free Energies -671.909049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8495 -1.5627 -1.8263 8.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0149 -76.6812 -78.4827 0.1100 4.3620 -0.3933

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