GENERAL INFO

Title: 000126643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 F 1 N 2 O 8
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: -1622.03803254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9672 4.7955 -5.1512 7.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4471 -187.5241 -185.0032 0.5522 3.4308 5.6974

JOB |

Energies

Energy Value Units
SCF Done: -1622.03800792 Eh
Zero-point correction 0.393661 Eh
Thermal correction to Energy 0.425482 Eh
Thermal correction to Enthalpy 0.426426 Eh
Thermal correction to Gibbs Free Energy 0.323396 Eh
Sum of electronic and zero-point Energies -1621.644347 Eh
Sum of electronic and thermal Energies -1621.612526 Eh
Sum of electronic and thermal Enthalpies -1621.611582 Eh
Sum of electronic and thermal Free Energies -1621.714612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0740 -4.8829 5.0468 7.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6586 -187.1137 -186.4432 1.8014 -4.2773 5.7393

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