GENERAL INFO

Title: 000122132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -671.779314002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6669 2.5808 0.6080 3.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1676 -78.8676 -94.6673 10.7513 -3.9806 -0.1297

JOB |

Energies

Energy Value Units
SCF Done: -671.779313965 Eh
Zero-point correction 0.268355 Eh
Thermal correction to Energy 0.283165 Eh
Thermal correction to Enthalpy 0.284109 Eh
Thermal correction to Gibbs Free Energy 0.227133 Eh
Sum of electronic and zero-point Energies -671.510959 Eh
Sum of electronic and thermal Energies -671.496149 Eh
Sum of electronic and thermal Enthalpies -671.495205 Eh
Sum of electronic and thermal Free Energies -671.552181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6610 2.5967 0.5540 3.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2894 -79.0888 -94.7772 11.0503 -3.9859 -0.2263

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