GENERAL INFO

Title: DirkAzo_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328429
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H30O2
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -930.517124161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1772 -3.7266 2.3168 4.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1287 -141.5546 -134.7207 -12.5558 8.8883 4.5376

JOB |

Energies

Energy Value Units
SCF Done: -930.517124161 Eh
Zero-point correction 0.470051 Eh
Thermal correction to Energy 0.490197 Eh
Thermal correction to Enthalpy 0.491141 Eh
Thermal correction to Gibbs Free Energy 0.424443 Eh
Sum of electronic and zero-point Energies -930.047074 Eh
Sum of electronic and thermal Energies -930.026927 Eh
Sum of electronic and thermal Enthalpies -930.025983 Eh
Sum of electronic and thermal Free Energies -930.092681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1772 -3.7266 2.3168 4.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1287 -141.5546 -134.7207 -12.5558 8.8883 4.5376

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