GENERAL INFO

Title: An1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Martí Zaragoza, Àlex
Formula: C49H28F3NO5PS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -3354.34564781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4308 10.7596 1.8620 11.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.8274 -375.0813 -351.3767 -2.1196 -3.9398 -11.6573

JOB |

Energies

Energy Value Units
SCF Done: -3354.34564781 Eh
Zero-point correction 0.647643 Eh
Thermal correction to Energy 0.693141 Eh
Thermal correction to Enthalpy 0.694085 Eh
Thermal correction to Gibbs Free Energy 0.567487 Eh
Sum of electronic and zero-point Energies -3353.698005 Eh
Sum of electronic and thermal Energies -3353.652507 Eh
Sum of electronic and thermal Enthalpies -3353.651563 Eh
Sum of electronic and thermal Free Energies -3353.778161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4308 10.7595 1.8620 11.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.8274 -375.0813 -351.3767 -2.1197 -3.9397 -11.6573

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