GENERAL INFO

Title: 000140673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 1
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: -635.929902988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1306 -3.4754 -1.4910 3.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0855 -91.2354 -92.8312 -14.6301 -8.7411 3.0237

JOB |

Energies

Energy Value Units
SCF Done: -635.929913137 Eh
Zero-point correction 0.290948 Eh
Thermal correction to Energy 0.306676 Eh
Thermal correction to Enthalpy 0.307621 Eh
Thermal correction to Gibbs Free Energy 0.245498 Eh
Sum of electronic and zero-point Energies -635.638965 Eh
Sum of electronic and thermal Energies -635.623237 Eh
Sum of electronic and thermal Enthalpies -635.622293 Eh
Sum of electronic and thermal Free Energies -635.684415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1010 3.5653 1.2637 3.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8429 -90.8848 -93.3293 15.5492 7.9152 2.7346

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