GENERAL INFO

Title: Synth37relaxB_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320212
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H26O6
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: -1228.88881971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4501 1.4734 -2.0667 2.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6612 -138.0153 -166.3495 -4.5439 -13.5491 1.1359

JOB |

Energies

Energy Value Units
SCF Done: -1228.88881971 Eh
Zero-point correction 0.434078 Eh
Thermal correction to Energy 0.461694 Eh
Thermal correction to Enthalpy 0.462638 Eh
Thermal correction to Gibbs Free Energy 0.374374 Eh
Sum of electronic and zero-point Energies -1228.454742 Eh
Sum of electronic and thermal Energies -1228.427126 Eh
Sum of electronic and thermal Enthalpies -1228.426182 Eh
Sum of electronic and thermal Free Energies -1228.514446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4501 1.4734 -2.0667 2.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6612 -138.0153 -166.3495 -4.5439 -13.5491 1.1359

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