GENERAL INFO

Title: 000227346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143282
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: -500.128676773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -5.5533 -0.0100 5.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9366 -64.5184 -60.0539 0.0062 -3.7352 -0.0170

JOB |

Energies

Energy Value Units
SCF Done: -500.128678567 Eh
Zero-point correction 0.200988 Eh
Thermal correction to Energy 0.213992 Eh
Thermal correction to Enthalpy 0.214936 Eh
Thermal correction to Gibbs Free Energy 0.159486 Eh
Sum of electronic and zero-point Energies -499.927691 Eh
Sum of electronic and thermal Energies -499.914687 Eh
Sum of electronic and thermal Enthalpies -499.913743 Eh
Sum of electronic and thermal Free Energies -499.969193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -5.5533 -0.0015 5.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9840 -64.8099 -60.0063 0.0043 -3.8112 0.0038

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