GENERAL INFO

Title: 000289237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183545
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: -711.000383739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1067 -1.3903 1.9063 2.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8642 -83.2060 -103.2569 -2.7390 0.8174 1.6149

JOB |

Energies

Energy Value Units
SCF Done: -711.000421868 Eh
Zero-point correction 0.294929 Eh
Thermal correction to Energy 0.311231 Eh
Thermal correction to Enthalpy 0.312175 Eh
Thermal correction to Gibbs Free Energy 0.252053 Eh
Sum of electronic and zero-point Energies -710.705493 Eh
Sum of electronic and thermal Energies -710.689191 Eh
Sum of electronic and thermal Enthalpies -710.688247 Eh
Sum of electronic and thermal Free Energies -710.748369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0518 1.2026 2.0323 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6936 -83.3736 -103.4876 -2.8981 -1.2230 0.1596

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