GENERAL INFO

Title: 000227047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.726364129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3057 -3.5571 0.2756 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0684 -85.6748 -94.8359 -5.0118 0.0484 -0.2568

JOB |

Energies

Energy Value Units
SCF Done: -634.726367623 Eh
Zero-point correction 0.266938 Eh
Thermal correction to Energy 0.283263 Eh
Thermal correction to Enthalpy 0.284207 Eh
Thermal correction to Gibbs Free Energy 0.222371 Eh
Sum of electronic and zero-point Energies -634.459429 Eh
Sum of electronic and thermal Energies -634.443105 Eh
Sum of electronic and thermal Enthalpies -634.442161 Eh
Sum of electronic and thermal Free Energies -634.503996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2956 3.5686 -0.0154 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1196 -85.6244 -94.8250 4.8835 -0.0145 0.0303

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