GENERAL INFO

Title: 000100088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 O 5
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: -1224.94069561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5796 -1.0574 -1.2332 4.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8294 -147.1250 -156.9016 -7.7482 -10.7611 4.8181

JOB |

Energies

Energy Value Units
SCF Done: -1224.94064896 Eh
Zero-point correction 0.446699 Eh
Thermal correction to Energy 0.474495 Eh
Thermal correction to Enthalpy 0.475439 Eh
Thermal correction to Gibbs Free Energy 0.383518 Eh
Sum of electronic and zero-point Energies -1224.493950 Eh
Sum of electronic and thermal Energies -1224.466154 Eh
Sum of electronic and thermal Enthalpies -1224.465210 Eh
Sum of electronic and thermal Free Energies -1224.557131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5567 1.1386 -1.2451 4.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5215 -147.9034 -156.6890 -7.4575 11.5696 -4.7779

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