GENERAL INFO

Title: minimum2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/332063
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C4H9O5
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: -1 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UAKS
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -534.144811655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4591 1.6697 0.6971 1.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7356 -57.1368 -63.2666 -1.7082 5.8102 -3.3546

JOB |

Energies

Energy Value Units
SCF Done: -534.144811655 Eh
Zero-point correction 0.134496 Eh
Thermal correction to Energy 0.147611 Eh
Thermal correction to Enthalpy 0.148555 Eh
Thermal correction to Gibbs Free Energy 0.092731 Eh
Sum of electronic and zero-point Energies -534.010316 Eh
Sum of electronic and thermal Energies -533.997201 Eh
Sum of electronic and thermal Enthalpies -533.996257 Eh
Sum of electronic and thermal Free Energies -534.052080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4591 1.6697 0.6971 1.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7356 -57.1368 -63.2666 -1.7082 5.8102 -3.3546

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