GENERAL INFO

Title: Int4b-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/545
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 62 Al 1 Cl 1 N 1 O 9
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: -2652.73233618 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1980 -44.3829 8.2926 47.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-464.5031 -862.6145 -425.4089 -140.8940 19.7659 77.0519

JOB |

Energies

Energy Value Units
SCF Done: -2652.73233618 Eh
Zero-point correction 1.006958 Eh
Thermal correction to Energy 1.068241 Eh
Thermal correction to Enthalpy 1.069185 Eh
Thermal correction to Gibbs Free Energy 0.911395 Eh
Sum of electronic and zero-point Energies -2651.725378 Eh
Sum of electronic and thermal Energies -2651.664096 Eh
Sum of electronic and thermal Enthalpies -2651.663151 Eh
Sum of electronic and thermal Free Energies -2651.820942 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5527 -45.4265 6.9114 48.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-467.8054 -874.6780 -421.5625 -129.3110 18.3429 58.0940

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