GENERAL INFO

Title: 000297851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O6
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: -1373.79890347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9960 -2.1259 -1.0736 2.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0241 -178.1047 -165.9175 -15.1028 -3.5137 -15.8955

JOB |

Energies

Energy Value Units
SCF Done: -1373.79880727 Eh
Zero-point correction 0.420319 Eh
Thermal correction to Energy 0.448993 Eh
Thermal correction to Enthalpy 0.449937 Eh
Thermal correction to Gibbs Free Energy 0.354937 Eh
Sum of electronic and zero-point Energies -1373.378488 Eh
Sum of electronic and thermal Energies -1373.349814 Eh
Sum of electronic and thermal Enthalpies -1373.348870 Eh
Sum of electronic and thermal Free Energies -1373.443870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9950 1.8375 -1.5151 2.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4662 -170.1259 -173.9459 -12.7277 8.6559 16.3277

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