GENERAL INFO

Title: 000067040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38937
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: -594.272656581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1913 -0.5332 0.0450 2.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6152 -69.9329 -89.1302 -2.7667 -1.5207 1.8783

JOB |

Energies

Energy Value Units
SCF Done: -594.272699564 Eh
Zero-point correction 0.220843 Eh
Thermal correction to Energy 0.233521 Eh
Thermal correction to Enthalpy 0.234465 Eh
Thermal correction to Gibbs Free Energy 0.182164 Eh
Sum of electronic and zero-point Energies -594.051856 Eh
Sum of electronic and thermal Energies -594.039179 Eh
Sum of electronic and thermal Enthalpies -594.038234 Eh
Sum of electronic and thermal Free Energies -594.090536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1918 0.5326 -0.0101 2.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1927 -69.8540 -89.3813 -3.1520 -0.0058 -0.0331

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