GENERAL INFO

Title: 000049155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -841.521299474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0570 1.5104 -0.3492 1.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9784 -105.2271 -116.0418 2.9850 -0.5983 -2.5448

JOB |

Energies

Energy Value Units
SCF Done: -841.521226395 Eh
Zero-point correction 0.314748 Eh
Thermal correction to Energy 0.334679 Eh
Thermal correction to Enthalpy 0.335623 Eh
Thermal correction to Gibbs Free Energy 0.264470 Eh
Sum of electronic and zero-point Energies -841.206478 Eh
Sum of electronic and thermal Energies -841.186548 Eh
Sum of electronic and thermal Enthalpies -841.185604 Eh
Sum of electronic and thermal Free Energies -841.256757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4620 1.1385 0.2964 1.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0691 -104.0842 -116.2651 0.3123 0.1663 2.0419

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