GENERAL INFO

Title: 000189337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 1 O 8
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1396.48532298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4948 -1.6596 4.3627 20.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.3683 -143.8375 -163.9275 -25.6121 6.1178 -9.9464

JOB |

Energies

Energy Value Units
SCF Done: -1396.48533698 Eh
Zero-point correction 0.477371 Eh
Thermal correction to Energy 0.508032 Eh
Thermal correction to Enthalpy 0.508976 Eh
Thermal correction to Gibbs Free Energy 0.415968 Eh
Sum of electronic and zero-point Energies -1396.007966 Eh
Sum of electronic and thermal Energies -1395.977305 Eh
Sum of electronic and thermal Enthalpies -1395.976361 Eh
Sum of electronic and thermal Free Energies -1396.069369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.7338 -0.8595 3.5444 20.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.0363 -145.2333 -164.6763 -19.9642 -0.3814 -8.3213

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