GENERAL INFO

Title: ACts_Lup20catShiftTS_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/252006
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C30H51O
Calculation type: Geometry optimization TS
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: -1248.67045153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4046 2.6524 -1.8240 17.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5744 -173.8460 -183.8161 5.6052 2.5741 -3.5840

JOB |

Energies

Energy Value Units
SCF Done: -1248.67045153 Eh
Zero-point correction 0.764551 Eh
Thermal correction to Energy 0.795627 Eh
Thermal correction to Enthalpy 0.796571 Eh
Thermal correction to Gibbs Free Energy 0.708435 Eh
Sum of electronic and zero-point Energies -1247.905900 Eh
Sum of electronic and thermal Energies -1247.874824 Eh
Sum of electronic and thermal Enthalpies -1247.873880 Eh
Sum of electronic and thermal Free Energies -1247.962016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4046 2.6524 -1.8240 17.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5743 -173.8460 -183.8161 5.6052 2.5741 -3.5840

Report data Creative Commons License
This HTML file Creative Commons License