GENERAL INFO

Title: 000105878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1257.66381009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 -0.0028 0.0078 0.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3134 -134.6030 -147.3170 6.5628 12.6030 3.9122

JOB |

Energies

Energy Value Units
SCF Done: -1257.66382272 Eh
Zero-point correction 0.383874 Eh
Thermal correction to Energy 0.411967 Eh
Thermal correction to Enthalpy 0.412911 Eh
Thermal correction to Gibbs Free Energy 0.313452 Eh
Sum of electronic and zero-point Energies -1257.279949 Eh
Sum of electronic and thermal Energies -1257.251856 Eh
Sum of electronic and thermal Enthalpies -1257.250912 Eh
Sum of electronic and thermal Free Energies -1257.350371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 0.0030 -0.0080 0.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1286 -134.2565 -147.8477 -6.2580 -12.4946 4.1605

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