GENERAL INFO

Title: 000251507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O4
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: -575.308282780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8668 -0.9372 2.3558 3.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8916 -69.0760 -69.2554 -10.5503 1.1061 -4.6778

JOB |

Energies

Energy Value Units
SCF Done: -575.308267191 Eh
Zero-point correction 0.209909 Eh
Thermal correction to Energy 0.221925 Eh
Thermal correction to Enthalpy 0.222869 Eh
Thermal correction to Gibbs Free Energy 0.171186 Eh
Sum of electronic and zero-point Energies -575.098358 Eh
Sum of electronic and thermal Energies -575.086342 Eh
Sum of electronic and thermal Enthalpies -575.085398 Eh
Sum of electronic and thermal Free Energies -575.137081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7852 -1.3186 -2.2698 3.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9903 -68.6546 -70.1434 10.5775 -0.3519 4.4114

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