GENERAL INFO

Title: 000219670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128703
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: -500.172851691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6016 0.0998 -0.0470 0.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6144 -62.5998 -64.4844 -4.4722 2.8591 3.8555

JOB |

Energies

Energy Value Units
SCF Done: -500.172843227 Eh
Zero-point correction 0.202998 Eh
Thermal correction to Energy 0.214953 Eh
Thermal correction to Enthalpy 0.215897 Eh
Thermal correction to Gibbs Free Energy 0.163658 Eh
Sum of electronic and zero-point Energies -499.969846 Eh
Sum of electronic and thermal Energies -499.957890 Eh
Sum of electronic and thermal Enthalpies -499.956946 Eh
Sum of electronic and thermal Free Energies -500.009185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6012 0.0979 0.0528 0.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9026 -66.3259 -60.4651 -5.8202 0.9718 2.1963

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