GENERAL INFO

Title: 000213009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23NO9
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: -1658.08583802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1075 -4.0753 -3.1376 7.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7622 -191.3664 -200.1801 -6.8839 12.3880 10.1183

JOB |

Energies

Energy Value Units
SCF Done: -1658.08583158 Eh
Zero-point correction 0.424304 Eh
Thermal correction to Energy 0.458742 Eh
Thermal correction to Enthalpy 0.459686 Eh
Thermal correction to Gibbs Free Energy 0.355832 Eh
Sum of electronic and zero-point Energies -1657.661528 Eh
Sum of electronic and thermal Energies -1657.627090 Eh
Sum of electronic and thermal Enthalpies -1657.626145 Eh
Sum of electronic and thermal Free Energies -1657.730000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7642 -4.5355 3.1552 7.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4495 -193.7091 -199.4893 6.4755 11.1225 -11.7703

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