GENERAL INFO

Title: 000036151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23969
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: -708.605447962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7107 -2.2334 0.0041 2.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1104 -88.3742 -94.7874 -0.6491 0.9963 1.5260

JOB |

Energies

Energy Value Units
SCF Done: -708.605443593 Eh
Zero-point correction 0.248326 Eh
Thermal correction to Energy 0.264704 Eh
Thermal correction to Enthalpy 0.265648 Eh
Thermal correction to Gibbs Free Energy 0.203896 Eh
Sum of electronic and zero-point Energies -708.357117 Eh
Sum of electronic and thermal Energies -708.340739 Eh
Sum of electronic and thermal Enthalpies -708.339795 Eh
Sum of electronic and thermal Free Energies -708.401547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6928 2.2390 0.0062 2.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2075 -88.3174 -94.8071 -0.7842 -0.5133 -1.4656

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