GENERAL INFO

Title: 000283992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O3
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: -421.645122225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7846 1.5528 0.5965 1.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6012 -51.4415 -46.3883 3.6097 -8.0131 0.8966

JOB |

Energies

Energy Value Units
SCF Done: -421.645117360 Eh
Zero-point correction 0.151160 Eh
Thermal correction to Energy 0.159100 Eh
Thermal correction to Enthalpy 0.160044 Eh
Thermal correction to Gibbs Free Energy 0.118791 Eh
Sum of electronic and zero-point Energies -421.493957 Eh
Sum of electronic and thermal Energies -421.486017 Eh
Sum of electronic and thermal Enthalpies -421.485073 Eh
Sum of electronic and thermal Free Energies -421.526326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8473 1.5291 0.5713 1.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4213 -51.6444 -45.6379 3.6306 -7.6545 0.7004

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