GENERAL INFO

Title: 000012655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10704
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: -671.818687403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0995 -1.0021 -0.3905 2.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4059 -88.8320 -93.8910 -0.1421 -0.2650 1.2168

JOB |

Energies

Energy Value Units
SCF Done: -671.818679547 Eh
Zero-point correction 0.267123 Eh
Thermal correction to Energy 0.283424 Eh
Thermal correction to Enthalpy 0.284368 Eh
Thermal correction to Gibbs Free Energy 0.221199 Eh
Sum of electronic and zero-point Energies -671.551557 Eh
Sum of electronic and thermal Energies -671.535255 Eh
Sum of electronic and thermal Enthalpies -671.534311 Eh
Sum of electronic and thermal Free Energies -671.597480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0177 1.1647 0.3690 2.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7952 -88.1596 -93.9268 1.6823 2.6252 0.4096

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