GENERAL INFO

Title: 000076217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -268.896029857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5192 0.5078 -1.2614 2.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1127 -32.2145 -37.1195 -2.8583 3.3722 2.7250

JOB |

Energies

Energy Value Units
SCF Done: -268.896031201 Eh
Zero-point correction 0.092167 Eh
Thermal correction to Energy 0.098610 Eh
Thermal correction to Enthalpy 0.099554 Eh
Thermal correction to Gibbs Free Energy 0.061849 Eh
Sum of electronic and zero-point Energies -268.803864 Eh
Sum of electronic and thermal Energies -268.797422 Eh
Sum of electronic and thermal Enthalpies -268.796477 Eh
Sum of electronic and thermal Free Energies -268.834182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4977 -0.4279 1.3156 2.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6208 -31.8387 -37.6601 2.4719 -3.4200 2.3306

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