GENERAL INFO

Title: 000272313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171344
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: -711.018373434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2352 4.0790 -2.1607 6.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5705 -94.1968 -99.9800 -7.5653 4.0352 -1.2065

JOB |

Energies

Energy Value Units
SCF Done: -711.018338029 Eh
Zero-point correction 0.292555 Eh
Thermal correction to Energy 0.310456 Eh
Thermal correction to Enthalpy 0.311401 Eh
Thermal correction to Gibbs Free Energy 0.245053 Eh
Sum of electronic and zero-point Energies -710.725783 Eh
Sum of electronic and thermal Energies -710.707882 Eh
Sum of electronic and thermal Enthalpies -710.706937 Eh
Sum of electronic and thermal Free Energies -710.773285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8051 4.0196 0.0630 6.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5568 -92.5278 -99.8163 9.0528 1.2764 -1.5250

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