GENERAL INFO

Title: 000063516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 2 O 5
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: -1488.85776680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3730 0.1544 -1.7136 6.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1041 -185.0546 -187.0609 -16.0484 -1.5611 -0.5882

JOB |

Energies

Energy Value Units
SCF Done: -1488.85778103 Eh
Zero-point correction 0.441137 Eh
Thermal correction to Energy 0.472170 Eh
Thermal correction to Enthalpy 0.473114 Eh
Thermal correction to Gibbs Free Energy 0.376255 Eh
Sum of electronic and zero-point Energies -1488.416645 Eh
Sum of electronic and thermal Energies -1488.385611 Eh
Sum of electronic and thermal Enthalpies -1488.384667 Eh
Sum of electronic and thermal Free Energies -1488.481526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3631 0.6727 1.6249 6.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4080 -182.4011 -187.0049 17.6803 -2.2746 0.0753

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