GENERAL INFO

Title: 000046979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -841.780224819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2545 -2.1500 2.3419 10.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2679 -85.4336 -102.5252 -15.0455 1.4114 -1.6480

JOB |

Energies

Energy Value Units
SCF Done: -841.780212906 Eh
Zero-point correction 0.326394 Eh
Thermal correction to Energy 0.346848 Eh
Thermal correction to Enthalpy 0.347792 Eh
Thermal correction to Gibbs Free Energy 0.277013 Eh
Sum of electronic and zero-point Energies -841.453818 Eh
Sum of electronic and thermal Energies -841.433365 Eh
Sum of electronic and thermal Enthalpies -841.432421 Eh
Sum of electronic and thermal Free Energies -841.503200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6619 -2.3841 -1.5685 11.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2554 -87.3022 -101.3059 11.8434 -5.1047 -3.9509

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