GENERAL INFO

Title: Se_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486388
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C4H4Se
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2556.00565548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2289 -0.0000 0.0000 0.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1235 -36.9409 -45.3242 -0.0000 -0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2556.00565548 Eh
Zero-point correction 0.065365 Eh
Thermal correction to Energy 0.069677 Eh
Thermal correction to Enthalpy 0.070621 Eh
Thermal correction to Gibbs Free Energy 0.036962 Eh
Sum of electronic and zero-point Energies -2555.940290 Eh
Sum of electronic and thermal Energies -2555.935978 Eh
Sum of electronic and thermal Enthalpies -2555.935034 Eh
Sum of electronic and thermal Free Energies -2555.968694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2289 0.0000 0.0000 0.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1235 -36.9409 -45.3242 -0.0000 -0.0001 0.0005

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