GENERAL INFO

Title: 000123600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 3
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: -787.377605629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3188 2.3692 1.4864 4.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6667 -86.8667 -113.0447 -20.3527 5.0884 -0.0235

JOB |

Energies

Energy Value Units
SCF Done: -787.377615368 Eh
Zero-point correction 0.321095 Eh
Thermal correction to Energy 0.339548 Eh
Thermal correction to Enthalpy 0.340493 Eh
Thermal correction to Gibbs Free Energy 0.273884 Eh
Sum of electronic and zero-point Energies -787.056520 Eh
Sum of electronic and thermal Energies -787.038067 Eh
Sum of electronic and thermal Enthalpies -787.037123 Eh
Sum of electronic and thermal Free Energies -787.103731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2120 -1.9345 -2.1868 4.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6242 -92.7472 -110.4075 21.2597 3.0326 7.8465

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