GENERAL INFO

Title: 000221547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132761
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: -500.181852595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2940 1.4185 0.7419 2.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9785 -60.7159 -62.0662 3.4660 -2.1867 1.1488

JOB |

Energies

Energy Value Units
SCF Done: -500.181838896 Eh
Zero-point correction 0.202508 Eh
Thermal correction to Energy 0.215013 Eh
Thermal correction to Enthalpy 0.215957 Eh
Thermal correction to Gibbs Free Energy 0.161981 Eh
Sum of electronic and zero-point Energies -499.979331 Eh
Sum of electronic and thermal Energies -499.966826 Eh
Sum of electronic and thermal Enthalpies -499.965882 Eh
Sum of electronic and thermal Free Energies -500.019858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4571 1.2123 -0.8027 2.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4461 -61.1424 -62.1398 -3.6355 -0.5513 -1.6089

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