GENERAL INFO

Title: 000231546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139977
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: -500.179005876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 -1.8779 0.1362 1.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4402 -57.8119 -66.9273 4.1109 4.9227 1.3422

JOB |

Energies

Energy Value Units
SCF Done: -500.179004442 Eh
Zero-point correction 0.203181 Eh
Thermal correction to Energy 0.215806 Eh
Thermal correction to Enthalpy 0.216750 Eh
Thermal correction to Gibbs Free Energy 0.162004 Eh
Sum of electronic and zero-point Energies -499.975824 Eh
Sum of electronic and thermal Energies -499.963199 Eh
Sum of electronic and thermal Enthalpies -499.962254 Eh
Sum of electronic and thermal Free Energies -500.017000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 1.8772 -0.1436 1.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4188 -57.9594 -66.9103 -4.0031 -4.9542 1.2621

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