GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443367
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C6H10
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -234.498157033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6526 -35.0029 -36.0104 -0.0005 -1.7054 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -234.498157033 Eh
Zero-point correction 0.143561 Eh
Thermal correction to Energy 0.149314 Eh
Thermal correction to Enthalpy 0.150258 Eh
Thermal correction to Gibbs Free Energy 0.114870 Eh
Sum of electronic and zero-point Energies -234.354596 Eh
Sum of electronic and thermal Energies -234.348843 Eh
Sum of electronic and thermal Enthalpies -234.347899 Eh
Sum of electronic and thermal Free Energies -234.383287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6526 -35.0029 -36.0104 -0.0005 -1.7054 -0.0001

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