GENERAL INFO

Title: 000071402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: -1430.51777252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5424 3.1884 -1.0463 8.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1701 -178.8239 -175.9913 -8.9642 -6.4973 2.5827

JOB |

Energies

Energy Value Units
SCF Done: -1430.51786127 Eh
Zero-point correction 0.388129 Eh
Thermal correction to Energy 0.415496 Eh
Thermal correction to Enthalpy 0.416440 Eh
Thermal correction to Gibbs Free Energy 0.331901 Eh
Sum of electronic and zero-point Energies -1430.129732 Eh
Sum of electronic and thermal Energies -1430.102365 Eh
Sum of electronic and thermal Enthalpies -1430.101421 Eh
Sum of electronic and thermal Free Energies -1430.185960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3217 3.6770 1.0074 8.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3245 -180.2049 -174.8808 5.6535 -9.2252 -2.1876

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