GENERAL INFO

Title: 000017723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 5
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: -570.756098111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2918 -0.9018 1.7026 1.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9967 -69.6802 -52.3439 0.6592 -3.3603 -4.7720

JOB |

Energies

Energy Value Units
SCF Done: -570.756105014 Eh
Zero-point correction 0.134036 Eh
Thermal correction to Energy 0.144428 Eh
Thermal correction to Enthalpy 0.145372 Eh
Thermal correction to Gibbs Free Energy 0.098012 Eh
Sum of electronic and zero-point Energies -570.622069 Eh
Sum of electronic and thermal Energies -570.611677 Eh
Sum of electronic and thermal Enthalpies -570.610733 Eh
Sum of electronic and thermal Free Energies -570.658093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3700 0.9594 -1.6552 1.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7902 -69.3842 -52.9699 -0.8118 3.8734 -5.2367

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