GENERAL INFO

Title: 000024220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16809
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: -787.330472389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8897 1.0892 -3.1802 3.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6082 -98.4220 -99.3998 8.6281 -0.0036 6.0818

JOB |

Energies

Energy Value Units
SCF Done: -787.330459277 Eh
Zero-point correction 0.321280 Eh
Thermal correction to Energy 0.340403 Eh
Thermal correction to Enthalpy 0.341347 Eh
Thermal correction to Gibbs Free Energy 0.271210 Eh
Sum of electronic and zero-point Energies -787.009179 Eh
Sum of electronic and thermal Energies -786.990057 Eh
Sum of electronic and thermal Enthalpies -786.989112 Eh
Sum of electronic and thermal Free Energies -787.059249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9186 -0.8354 3.2483 3.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8747 -93.7886 -99.5606 -4.8232 2.1116 6.2088

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