GENERAL INFO

Title: /BD-D6 BD-D6_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328036
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C4H6
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -155.962450931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0505 0.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0438 -23.1753 -22.6927 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -155.962450931 Eh
Zero-point correction 0.085536 Eh
Thermal correction to Energy 0.089543 Eh
Thermal correction to Enthalpy 0.090488 Eh
Thermal correction to Gibbs Free Energy 0.060164 Eh
Sum of electronic and zero-point Energies -155.876915 Eh
Sum of electronic and thermal Energies -155.872908 Eh
Sum of electronic and thermal Enthalpies -155.871963 Eh
Sum of electronic and thermal Free Energies -155.902287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0505 0.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0438 -23.1753 -22.6927 0.0000 0.0000 0.0000

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