GENERAL INFO

Title: 000155858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 3
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: -500.155595895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5376 -1.9338 -0.9544 2.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0288 -63.3719 -63.6918 2.4007 -2.0678 1.4732

JOB |

Energies

Energy Value Units
SCF Done: -500.155513411 Eh
Zero-point correction 0.204453 Eh
Thermal correction to Energy 0.215690 Eh
Thermal correction to Enthalpy 0.216634 Eh
Thermal correction to Gibbs Free Energy 0.168263 Eh
Sum of electronic and zero-point Energies -499.951060 Eh
Sum of electronic and thermal Energies -499.939823 Eh
Sum of electronic and thermal Enthalpies -499.938879 Eh
Sum of electronic and thermal Free Energies -499.987250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5133 -2.1454 -0.2683 2.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9683 -62.6755 -64.5876 1.5047 -2.6659 1.1367

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