GENERAL INFO

Title: 000242997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O3
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: -500.091905190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1998 -2.3029 0.9217 3.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3113 -59.6007 -60.9795 0.5095 5.7066 -4.5987

JOB |

Energies

Energy Value Units
SCF Done: -500.091915646 Eh
Zero-point correction 0.200942 Eh
Thermal correction to Energy 0.214158 Eh
Thermal correction to Enthalpy 0.215103 Eh
Thermal correction to Gibbs Free Energy 0.160026 Eh
Sum of electronic and zero-point Energies -499.890973 Eh
Sum of electronic and thermal Energies -499.877757 Eh
Sum of electronic and thermal Enthalpies -499.876813 Eh
Sum of electronic and thermal Free Energies -499.931890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5064 2.1480 0.3101 3.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7862 -58.2292 -63.4363 0.5548 -4.0851 3.4903

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