GENERAL INFO

Title: 000027962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -669.406369239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 2.2580 -0.0007 2.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4230 -85.8815 -88.4015 -0.0139 -9.4866 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -669.406339621 Eh
Zero-point correction 0.225799 Eh
Thermal correction to Energy 0.238052 Eh
Thermal correction to Enthalpy 0.238996 Eh
Thermal correction to Gibbs Free Energy 0.188009 Eh
Sum of electronic and zero-point Energies -669.180540 Eh
Sum of electronic and thermal Energies -669.168288 Eh
Sum of electronic and thermal Enthalpies -669.167344 Eh
Sum of electronic and thermal Free Energies -669.218331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 -2.2580 0.0028 2.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8343 -85.8780 -85.9935 0.0586 8.3467 -0.0320

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