GENERAL INFO

Title: 000053396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1146.31703699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9153 -1.5449 1.4313 2.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3619 -135.3485 -147.1690 13.3170 0.4836 4.3881

JOB |

Energies

Energy Value Units
SCF Done: -1146.31702206 Eh
Zero-point correction 0.388656 Eh
Thermal correction to Energy 0.415523 Eh
Thermal correction to Enthalpy 0.416468 Eh
Thermal correction to Gibbs Free Energy 0.328267 Eh
Sum of electronic and zero-point Energies -1145.928366 Eh
Sum of electronic and thermal Energies -1145.901499 Eh
Sum of electronic and thermal Enthalpies -1145.900554 Eh
Sum of electronic and thermal Free Energies -1145.988755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0743 -1.6025 -1.1102 2.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6999 -134.6588 -145.3635 -14.4909 2.0141 -6.7805

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