GENERAL INFO

Title: 000230136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141065
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: -711.060435635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9062 -2.1294 -1.0069 2.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4756 -102.4019 -92.3044 -1.2003 0.0336 2.5192

JOB |

Energies

Energy Value Units
SCF Done: -711.060414543 Eh
Zero-point correction 0.296028 Eh
Thermal correction to Energy 0.313079 Eh
Thermal correction to Enthalpy 0.314023 Eh
Thermal correction to Gibbs Free Energy 0.248745 Eh
Sum of electronic and zero-point Energies -710.764387 Eh
Sum of electronic and thermal Energies -710.747335 Eh
Sum of electronic and thermal Enthalpies -710.746391 Eh
Sum of electronic and thermal Free Energies -710.811670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9559 2.1925 -0.8049 2.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8754 -102.1075 -92.8999 -2.1333 -0.1335 -3.3145

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