GENERAL INFO

Title: 000140135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73932
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: -501.349143438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1234 -1.1320 -1.3050 1.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7861 -63.9754 -64.0457 2.8698 3.7510 -6.4093

JOB |

Energies

Energy Value Units
SCF Done: -501.349120259 Eh
Zero-point correction 0.225518 Eh
Thermal correction to Energy 0.238855 Eh
Thermal correction to Enthalpy 0.239799 Eh
Thermal correction to Gibbs Free Energy 0.184622 Eh
Sum of electronic and zero-point Energies -501.123602 Eh
Sum of electronic and thermal Energies -501.110265 Eh
Sum of electronic and thermal Enthalpies -501.109321 Eh
Sum of electronic and thermal Free Energies -501.164498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1954 1.0906 1.3311 1.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1920 -63.3272 -64.3298 -3.4657 -4.2108 -6.1680

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