GENERAL INFO

Title: 000117186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -749.256652711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7470 0.6423 3.8553 3.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5545 -94.9266 -97.6399 2.9176 3.6071 -7.0233

JOB |

Energies

Energy Value Units
SCF Done: -749.256612731 Eh
Zero-point correction 0.311970 Eh
Thermal correction to Energy 0.331194 Eh
Thermal correction to Enthalpy 0.332138 Eh
Thermal correction to Gibbs Free Energy 0.263509 Eh
Sum of electronic and zero-point Energies -748.944642 Eh
Sum of electronic and thermal Energies -748.925419 Eh
Sum of electronic and thermal Enthalpies -748.924474 Eh
Sum of electronic and thermal Free Energies -748.993104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6209 0.8291 -3.8419 3.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3025 -95.8699 -97.4281 -2.8043 3.6846 7.4969

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