GENERAL INFO

Title: 000079429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51359
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: -501.333302747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2914 -1.5644 -1.0576 1.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7814 -63.2312 -62.3963 -4.9741 -1.1204 -0.4616

JOB |

Energies

Energy Value Units
SCF Done: -501.333305291 Eh
Zero-point correction 0.224768 Eh
Thermal correction to Energy 0.238402 Eh
Thermal correction to Enthalpy 0.239346 Eh
Thermal correction to Gibbs Free Energy 0.183052 Eh
Sum of electronic and zero-point Energies -501.108537 Eh
Sum of electronic and thermal Energies -501.094903 Eh
Sum of electronic and thermal Enthalpies -501.093959 Eh
Sum of electronic and thermal Free Energies -501.150253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3107 1.6115 -0.9783 1.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9619 -63.1589 -62.3346 -5.2352 0.6813 0.4745

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