GENERAL INFO

Title: 000025483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -501.342428282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4013 -0.8708 1.3751 3.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0575 -59.7818 -72.3563 -0.5602 5.7867 3.2664

JOB |

Energies

Energy Value Units
SCF Done: -501.342368306 Eh
Zero-point correction 0.225412 Eh
Thermal correction to Energy 0.238297 Eh
Thermal correction to Enthalpy 0.239241 Eh
Thermal correction to Gibbs Free Energy 0.186276 Eh
Sum of electronic and zero-point Energies -501.116956 Eh
Sum of electronic and thermal Energies -501.104071 Eh
Sum of electronic and thermal Enthalpies -501.103127 Eh
Sum of electronic and thermal Free Energies -501.156092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6576 1.6377 2.1145 3.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7945 -67.9052 -64.1348 0.3864 2.4938 -7.2348

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