GENERAL INFO

Title: 000090816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -708.589689919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2250 2.3037 0.2142 2.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5848 -109.3646 -91.5750 4.4860 -2.9931 1.1558

JOB |

Energies

Energy Value Units
SCF Done: -708.589692263 Eh
Zero-point correction 0.250020 Eh
Thermal correction to Energy 0.265415 Eh
Thermal correction to Enthalpy 0.266360 Eh
Thermal correction to Gibbs Free Energy 0.205418 Eh
Sum of electronic and zero-point Energies -708.339672 Eh
Sum of electronic and thermal Energies -708.324277 Eh
Sum of electronic and thermal Enthalpies -708.323333 Eh
Sum of electronic and thermal Free Energies -708.384274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2198 -2.3133 0.1206 2.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2877 -109.5147 -91.7249 4.1056 3.0484 -1.8383

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