GENERAL INFO

Title: 000080465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 3
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: -746.926135693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0719 1.0254 -1.2914 4.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0427 -83.0312 -98.2299 1.8416 -6.2737 -2.0348

JOB |

Energies

Energy Value Units
SCF Done: -746.926075913 Eh
Zero-point correction 0.270413 Eh
Thermal correction to Energy 0.288119 Eh
Thermal correction to Enthalpy 0.289063 Eh
Thermal correction to Gibbs Free Energy 0.222057 Eh
Sum of electronic and zero-point Energies -746.655663 Eh
Sum of electronic and thermal Energies -746.637957 Eh
Sum of electronic and thermal Enthalpies -746.637013 Eh
Sum of electronic and thermal Free Energies -746.704018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0947 0.7700 -1.3938 4.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4503 -82.9489 -98.7461 -0.0133 -6.7181 -2.2294

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