GENERAL INFO

Title: CargillTSbHRedo_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320002
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H31O
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -855.604914636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4671 -3.2763 0.2832 3.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0220 -104.6598 -117.4869 -1.8624 0.6736 -0.9528

JOB |

Energies

Energy Value Units
SCF Done: -855.602579890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2720 -3.4292 0.0121 3.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3430 -104.1792 -117.1296 -3.3451 0.7501 -0.2298

JOB |

Energies

Energy Value Units
SCF Done: -855.602579890 Eh
Zero-point correction 0.472403 Eh
Thermal correction to Energy 0.493225 Eh
Thermal correction to Enthalpy 0.494169 Eh
Thermal correction to Gibbs Free Energy 0.425394 Eh
Sum of electronic and zero-point Energies -855.130176 Eh
Sum of electronic and thermal Energies -855.109355 Eh
Sum of electronic and thermal Enthalpies -855.108411 Eh
Sum of electronic and thermal Free Energies -855.177186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2720 -3.4292 0.0121 3.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3430 -104.1792 -117.1296 -3.3451 0.7501 -0.2298

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