GENERAL INFO

Title: int7b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478534
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C22H26O3
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1077.49461043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5077 3.1678 -0.2888 3.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8738 -153.7865 -148.2796 5.4791 1.0171 -1.3319

JOB |

Energies

Energy Value Units
SCF Done: -1077.49461043 Eh
Zero-point correction 0.432160 Eh
Thermal correction to Energy 0.462915 Eh
Thermal correction to Enthalpy 0.463970 Eh
Thermal correction to Gibbs Free Energy 0.365342 Eh
Sum of electronic and zero-point Energies -1077.062450 Eh
Sum of electronic and thermal Energies -1077.031695 Eh
Sum of electronic and thermal Enthalpies -1077.030640 Eh
Sum of electronic and thermal Free Energies -1077.129268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5077 3.1678 -0.2888 3.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8738 -153.7865 -148.2796 5.4792 1.0172 -1.3319

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