GENERAL INFO

Title: 000270780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172496
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: -711.072637267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6518 -1.5796 -0.0083 2.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5723 -95.6374 -92.5431 -6.5642 -5.1700 1.3373

JOB |

Energies

Energy Value Units
SCF Done: -711.072714421 Eh
Zero-point correction 0.296545 Eh
Thermal correction to Energy 0.313672 Eh
Thermal correction to Enthalpy 0.314616 Eh
Thermal correction to Gibbs Free Energy 0.248855 Eh
Sum of electronic and zero-point Energies -710.776169 Eh
Sum of electronic and thermal Energies -710.759042 Eh
Sum of electronic and thermal Enthalpies -710.758098 Eh
Sum of electronic and thermal Free Energies -710.823859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6808 -1.5288 0.2469 2.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7721 -95.5565 -92.9580 5.9682 -5.6497 -0.9551

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