GENERAL INFO

Title: 000282036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25NO8
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: -1622.20127557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6288 -2.4071 -1.3757 3.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1183 -177.7351 -209.3352 5.9384 13.1210 15.2532

JOB |

Energies

Energy Value Units
SCF Done: -1622.20121878 Eh
Zero-point correction 0.454285 Eh
Thermal correction to Energy 0.486512 Eh
Thermal correction to Enthalpy 0.487456 Eh
Thermal correction to Gibbs Free Energy 0.385707 Eh
Sum of electronic and zero-point Energies -1621.746934 Eh
Sum of electronic and thermal Energies -1621.714707 Eh
Sum of electronic and thermal Enthalpies -1621.713763 Eh
Sum of electronic and thermal Free Energies -1621.815512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1893 1.9527 1.3174 3.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9503 -177.8147 -210.2061 -1.9757 -17.8875 7.7208

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