GENERAL INFO

Title: 000111961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3 O 9
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: -1541.17822436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0036 -5.3944 5.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6836 -176.6141 -202.6381 0.0104 -0.0406 -0.0365

JOB |

Energies

Energy Value Units
SCF Done: -1541.17822836 Eh
Zero-point correction 0.446264 Eh
Thermal correction to Energy 0.480230 Eh
Thermal correction to Enthalpy 0.481174 Eh
Thermal correction to Gibbs Free Energy 0.374260 Eh
Sum of electronic and zero-point Energies -1540.731965 Eh
Sum of electronic and thermal Energies -1540.697998 Eh
Sum of electronic and thermal Enthalpies -1540.697054 Eh
Sum of electronic and thermal Free Energies -1540.803968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0091 -0.0092 5.3944 5.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6144 -176.6847 -188.3955 0.0080 0.0420 0.0550

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