GENERAL INFO

Title: 000119060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 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: -1622.40875892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6863 5.4268 -0.5786 6.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4988 -200.3406 -208.8454 -10.7395 -0.0111 -1.4569

JOB |

Energies

Energy Value Units
SCF Done: -1622.40890263 Eh
Zero-point correction 0.470381 Eh
Thermal correction to Energy 0.500913 Eh
Thermal correction to Enthalpy 0.501857 Eh
Thermal correction to Gibbs Free Energy 0.411847 Eh
Sum of electronic and zero-point Energies -1621.938521 Eh
Sum of electronic and thermal Energies -1621.907990 Eh
Sum of electronic and thermal Enthalpies -1621.907045 Eh
Sum of electronic and thermal Free Energies -1621.997056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8207 -5.3792 -0.3281 6.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5323 -201.5748 -208.8672 -9.2862 1.1178 1.2193

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