GENERAL INFO

Title: 000180350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 4
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: -939.854747324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4470 -0.6812 -1.9512 2.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2765 -120.5329 -119.2642 13.8439 -0.3038 6.4956

JOB |

Energies

Energy Value Units
SCF Done: -939.854653324 Eh
Zero-point correction 0.360219 Eh
Thermal correction to Energy 0.381540 Eh
Thermal correction to Enthalpy 0.382484 Eh
Thermal correction to Gibbs Free Energy 0.309202 Eh
Sum of electronic and zero-point Energies -939.494434 Eh
Sum of electronic and thermal Energies -939.473114 Eh
Sum of electronic and thermal Enthalpies -939.472170 Eh
Sum of electronic and thermal Free Energies -939.545451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2476 0.9671 -1.9673 2.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1257 -125.4389 -119.3879 10.3388 -0.5948 -6.2811

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