GENERAL INFO

Title: 000295415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -710.978787359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2547 -1.7638 -1.1967 3.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1081 -92.7810 -94.6814 2.3300 -0.9141 1.3316

JOB |

Energies

Energy Value Units
SCF Done: -710.978805264 Eh
Zero-point correction 0.293871 Eh
Thermal correction to Energy 0.311419 Eh
Thermal correction to Enthalpy 0.312363 Eh
Thermal correction to Gibbs Free Energy 0.245881 Eh
Sum of electronic and zero-point Energies -710.684934 Eh
Sum of electronic and thermal Energies -710.667387 Eh
Sum of electronic and thermal Enthalpies -710.666442 Eh
Sum of electronic and thermal Free Energies -710.732924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1248 -2.1140 -0.9500 3.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5471 -93.5185 -94.8338 2.2456 -0.4043 1.3351

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