GENERAL INFO

Title: 000088819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1525.13400952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5159 5.9555 11.3250 12.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7346 -173.8983 -181.0192 3.9628 2.8098 -4.2947

JOB |

Energies

Energy Value Units
SCF Done: -1525.13396588 Eh
Zero-point correction 0.444849 Eh
Thermal correction to Energy 0.478379 Eh
Thermal correction to Enthalpy 0.479323 Eh
Thermal correction to Gibbs Free Energy 0.375838 Eh
Sum of electronic and zero-point Energies -1524.689117 Eh
Sum of electronic and thermal Energies -1524.655587 Eh
Sum of electronic and thermal Enthalpies -1524.654643 Eh
Sum of electronic and thermal Free Energies -1524.758128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4095 -5.9134 11.4400 12.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2268 -170.9425 -185.4402 -5.0853 -1.1283 3.7858

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