GENERAL INFO

Title: 000138200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 2
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: -344.080861179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2310 -0.0002 0.0014 0.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4336 -43.5710 -43.5419 0.0090 -0.0015 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -344.080861176 Eh
Zero-point correction 0.098102 Eh
Thermal correction to Energy 0.103957 Eh
Thermal correction to Enthalpy 0.104901 Eh
Thermal correction to Gibbs Free Energy 0.068307 Eh
Sum of electronic and zero-point Energies -343.982759 Eh
Sum of electronic and thermal Energies -343.976904 Eh
Sum of electronic and thermal Enthalpies -343.975960 Eh
Sum of electronic and thermal Free Energies -344.012555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2309 0.0000 0.0014 0.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4410 -43.5710 -43.5419 0.0001 -0.0014 0.0000

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