GENERAL INFO

Title: 000198231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -595.465319749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5985 -1.2200 1.4341 3.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3642 -73.4724 -90.8562 -7.9022 -7.9371 -4.7983

JOB |

Energies

Energy Value Units
SCF Done: -595.465331161 Eh
Zero-point correction 0.242806 Eh
Thermal correction to Energy 0.256295 Eh
Thermal correction to Enthalpy 0.257239 Eh
Thermal correction to Gibbs Free Energy 0.201987 Eh
Sum of electronic and zero-point Energies -595.222525 Eh
Sum of electronic and thermal Energies -595.209037 Eh
Sum of electronic and thermal Enthalpies -595.208092 Eh
Sum of electronic and thermal Free Energies -595.263344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6820 -1.0324 -1.4279 3.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5396 -74.8039 -90.1605 8.7480 -7.2764 5.5686

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