GENERAL INFO

Title: 000298273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O8
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: -1524.05359372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1032 0.0871 1.9609 2.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9066 -194.2746 -174.5581 -7.2589 9.1826 -1.9559

JOB |

Energies

Energy Value Units
SCF Done: -1524.05354489 Eh
Zero-point correction 0.429292 Eh
Thermal correction to Energy 0.459039 Eh
Thermal correction to Enthalpy 0.459983 Eh
Thermal correction to Gibbs Free Energy 0.363188 Eh
Sum of electronic and zero-point Energies -1523.624253 Eh
Sum of electronic and thermal Energies -1523.594506 Eh
Sum of electronic and thermal Enthalpies -1523.593562 Eh
Sum of electronic and thermal Free Energies -1523.690357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1681 0.3502 -1.8579 2.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3762 -190.6988 -173.9261 13.3803 8.8795 4.7129

Report data Creative Commons License
This HTML file Creative Commons License