GENERAL INFO

Title: 000067424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1186.76211417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1598 -1.9919 4.5121 4.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5840 -145.2946 -148.9908 -25.6766 2.6423 5.1974

JOB |

Energies

Energy Value Units
SCF Done: -1186.76213421 Eh
Zero-point correction 0.440643 Eh
Thermal correction to Energy 0.466668 Eh
Thermal correction to Enthalpy 0.467612 Eh
Thermal correction to Gibbs Free Energy 0.382210 Eh
Sum of electronic and zero-point Energies -1186.321491 Eh
Sum of electronic and thermal Energies -1186.295467 Eh
Sum of electronic and thermal Enthalpies -1186.294522 Eh
Sum of electronic and thermal Free Energies -1186.379924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1943 -1.3972 4.7287 4.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2940 -144.4270 -150.8490 -25.2212 5.8097 4.4651

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