GENERAL INFO

Title: 000048045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -500.157740347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6770 -1.0428 -0.2699 2.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0322 -55.9792 -66.8272 -0.2245 0.0134 1.3489

JOB |

Energies

Energy Value Units
SCF Done: -500.157728624 Eh
Zero-point correction 0.203966 Eh
Thermal correction to Energy 0.215452 Eh
Thermal correction to Enthalpy 0.216396 Eh
Thermal correction to Gibbs Free Energy 0.167416 Eh
Sum of electronic and zero-point Energies -499.953763 Eh
Sum of electronic and thermal Energies -499.942276 Eh
Sum of electronic and thermal Enthalpies -499.941332 Eh
Sum of electronic and thermal Free Energies -499.990313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6884 -1.0412 0.1309 2.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0772 -55.7292 -66.9868 0.1375 -0.0522 -0.1781

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