GENERAL INFO

Title: 000053651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35199
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: -594.234728906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9913 3.5468 -1.1126 3.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6615 -75.3000 -87.4324 -8.6917 1.6567 -1.0378

JOB |

Energies

Energy Value Units
SCF Done: -594.234713488 Eh
Zero-point correction 0.218099 Eh
Thermal correction to Energy 0.231761 Eh
Thermal correction to Enthalpy 0.232706 Eh
Thermal correction to Gibbs Free Energy 0.175169 Eh
Sum of electronic and zero-point Energies -594.016614 Eh
Sum of electronic and thermal Energies -594.002952 Eh
Sum of electronic and thermal Enthalpies -594.002008 Eh
Sum of electronic and thermal Free Energies -594.059545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9782 -3.7112 0.2642 3.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3362 -75.6399 -87.2527 8.3308 0.4273 1.7928

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