GENERAL INFO

Title: tbuco2h
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216328
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C5H10O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 353.150 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: -346.789863339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1700 -2.6947 0.0000 4.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7358 -43.2315 -42.2760 3.0782 0.0000 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -346.789863339 Eh
Zero-point correction 0.145886 Eh
Thermal correction to Energy 0.157105 Eh
Thermal correction to Enthalpy 0.158224 Eh
Thermal correction to Gibbs Free Energy 0.105429 Eh
Sum of electronic and zero-point Energies -346.643977 Eh
Sum of electronic and thermal Energies -346.632758 Eh
Sum of electronic and thermal Enthalpies -346.631639 Eh
Sum of electronic and thermal Free Energies -346.684435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1699 -2.6947 0.0000 4.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7358 -43.2315 -42.2760 3.0782 0.0000 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License