GENERAL INFO

Title: 000142787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76100
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: -594.258409572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 3.9389 2.0025 4.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0892 -88.2132 -80.7994 0.0952 -2.1506 -1.4375

JOB |

Energies

Energy Value Units
SCF Done: -594.258407584 Eh
Zero-point correction 0.221727 Eh
Thermal correction to Energy 0.233541 Eh
Thermal correction to Enthalpy 0.234485 Eh
Thermal correction to Gibbs Free Energy 0.183173 Eh
Sum of electronic and zero-point Energies -594.036680 Eh
Sum of electronic and thermal Energies -594.024867 Eh
Sum of electronic and thermal Enthalpies -594.023923 Eh
Sum of electronic and thermal Free Energies -594.075235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3512 -4.3792 0.5038 4.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9743 -87.4996 -81.9560 -0.0425 1.6735 3.2976

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