GENERAL INFO

Title: 000177462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1015.98084446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0764 1.2586 -3.7364 4.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4738 -121.3793 -133.4504 -2.2483 9.6578 -0.1813

JOB |

Energies

Energy Value Units
SCF Done: -1015.98085179 Eh
Zero-point correction 0.373307 Eh
Thermal correction to Energy 0.395705 Eh
Thermal correction to Enthalpy 0.396649 Eh
Thermal correction to Gibbs Free Energy 0.318812 Eh
Sum of electronic and zero-point Energies -1015.607544 Eh
Sum of electronic and thermal Energies -1015.585147 Eh
Sum of electronic and thermal Enthalpies -1015.584203 Eh
Sum of electronic and thermal Free Energies -1015.662040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8801 1.6548 -3.6860 4.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2354 -121.8452 -134.2802 -3.1362 8.7292 1.5929

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