GENERAL INFO

Title: 000202924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -978.988617233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1141 0.2021 -0.3918 0.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0941 -122.5365 -125.3250 1.4200 -2.1354 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -978.988562008 Eh
Zero-point correction 0.386272 Eh
Thermal correction to Energy 0.409122 Eh
Thermal correction to Enthalpy 0.410066 Eh
Thermal correction to Gibbs Free Energy 0.330444 Eh
Sum of electronic and zero-point Energies -978.602290 Eh
Sum of electronic and thermal Energies -978.579440 Eh
Sum of electronic and thermal Enthalpies -978.578496 Eh
Sum of electronic and thermal Free Energies -978.658118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0799 -0.1415 -0.4249 0.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6801 -124.0044 -123.1064 -0.1529 -4.5223 -1.4264

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