GENERAL INFO

Title: 000069362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 3
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: -421.702982131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4721 -2.3993 0.2771 2.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4657 -53.2617 -48.5233 3.4045 0.0355 0.8157

JOB |

Energies

Energy Value Units
SCF Done: -421.702986391 Eh
Zero-point correction 0.147112 Eh
Thermal correction to Energy 0.156440 Eh
Thermal correction to Enthalpy 0.157384 Eh
Thermal correction to Gibbs Free Energy 0.113078 Eh
Sum of electronic and zero-point Energies -421.555875 Eh
Sum of electronic and thermal Energies -421.546546 Eh
Sum of electronic and thermal Enthalpies -421.545602 Eh
Sum of electronic and thermal Free Energies -421.589909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4636 -2.0574 1.2752 2.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1919 -52.4052 -49.5160 -2.5166 1.9702 2.1370

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