GENERAL INFO

Title: 000039338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -594.217644041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2683 0.1958 0.3807 0.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5052 -75.7358 -85.5360 -3.4067 -0.0775 -1.8293

JOB |

Energies

Energy Value Units
SCF Done: -594.217651333 Eh
Zero-point correction 0.220071 Eh
Thermal correction to Energy 0.232535 Eh
Thermal correction to Enthalpy 0.233479 Eh
Thermal correction to Gibbs Free Energy 0.178465 Eh
Sum of electronic and zero-point Energies -593.997580 Eh
Sum of electronic and thermal Energies -593.985116 Eh
Sum of electronic and thermal Enthalpies -593.984172 Eh
Sum of electronic and thermal Free Energies -594.039186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2858 -0.0918 -0.4062 0.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2561 -75.6107 -85.8422 3.3300 0.5958 0.5246

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