GENERAL INFO

Title: Int3a-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/459
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 75 H 92 Al 2 Cl 1 N 2 O 10
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
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: -3793.32667898 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8684 -24.5475 6.7210 27.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-662.1494 -747.2942 -618.8244 68.1251 -40.6066 57.5541

JOB |

Energies

Energy Value Units
SCF Done: -3793.32667898 Eh
Zero-point correction 1.492971 Eh
Thermal correction to Energy 1.583283 Eh
Thermal correction to Enthalpy 1.584227 Eh
Thermal correction to Gibbs Free Energy 1.362725 Eh
Sum of electronic and zero-point Energies -3791.833708 Eh
Sum of electronic and thermal Energies -3791.743396 Eh
Sum of electronic and thermal Enthalpies -3791.742452 Eh
Sum of electronic and thermal Free Energies -3791.963954 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6134 -23.9850 4.9671 25.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-648.4710 -740.7493 -604.9886 45.3534 -35.3487 40.1087

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