GENERAL INFO

Title: 000019728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 7
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: -1431.58505129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3749 -1.7576 -0.4786 1.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8818 -156.6479 -170.2175 -3.3098 5.0216 -2.5122

JOB |

Energies

Energy Value Units
SCF Done: -1431.58505193 Eh
Zero-point correction 0.413170 Eh
Thermal correction to Energy 0.441286 Eh
Thermal correction to Enthalpy 0.442230 Eh
Thermal correction to Gibbs Free Energy 0.354446 Eh
Sum of electronic and zero-point Energies -1431.171882 Eh
Sum of electronic and thermal Energies -1431.143766 Eh
Sum of electronic and thermal Enthalpies -1431.142822 Eh
Sum of electronic and thermal Free Energies -1431.230606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3972 1.7309 0.5523 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3240 -156.9178 -170.8363 3.9475 -4.8893 -2.0674

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