GENERAL INFO

Title: 000269208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO
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: -594.296772907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3209 6.5377 -0.0004 6.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9556 -85.5928 -86.1823 6.5256 0.0003 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -594.296736771 Eh
Zero-point correction 0.219437 Eh
Thermal correction to Energy 0.232451 Eh
Thermal correction to Enthalpy 0.233395 Eh
Thermal correction to Gibbs Free Energy 0.180737 Eh
Sum of electronic and zero-point Energies -594.077300 Eh
Sum of electronic and thermal Energies -594.064286 Eh
Sum of electronic and thermal Enthalpies -594.063342 Eh
Sum of electronic and thermal Free Energies -594.115999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7920 6.0578 0.0004 6.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1837 -87.6925 -86.1804 -1.6182 0.0000 0.0012

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