GENERAL INFO

Title: 000107802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84738
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: -421.697568670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7857 2.8241 0.3638 2.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7864 -55.9662 -48.0041 0.8223 0.8822 -1.2782

JOB |

Energies

Energy Value Units
SCF Done: -421.697575008 Eh
Zero-point correction 0.148534 Eh
Thermal correction to Energy 0.157694 Eh
Thermal correction to Enthalpy 0.158638 Eh
Thermal correction to Gibbs Free Energy 0.113978 Eh
Sum of electronic and zero-point Energies -421.549041 Eh
Sum of electronic and thermal Energies -421.539881 Eh
Sum of electronic and thermal Enthalpies -421.538937 Eh
Sum of electronic and thermal Free Energies -421.583597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8528 -2.8017 0.3856 2.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7476 -55.8718 -48.0707 0.9671 -0.9436 1.4752

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