GENERAL INFO

Title: 000218207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2
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: -709.854350200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4330 1.3642 0.2144 1.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0460 -95.1724 -98.0988 2.8036 3.8379 -1.8291

JOB |

Energies

Energy Value Units
SCF Done: -709.854273378 Eh
Zero-point correction 0.275811 Eh
Thermal correction to Energy 0.290650 Eh
Thermal correction to Enthalpy 0.291595 Eh
Thermal correction to Gibbs Free Energy 0.232405 Eh
Sum of electronic and zero-point Energies -709.578463 Eh
Sum of electronic and thermal Energies -709.563623 Eh
Sum of electronic and thermal Enthalpies -709.562679 Eh
Sum of electronic and thermal Free Energies -709.621868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4272 -1.3810 0.0758 1.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2484 -95.6013 -97.6449 3.3513 -3.7385 2.0176

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