GENERAL INFO

Title: 000146446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 4
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: -615.685599058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -1.5353 1.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3273 -70.7248 -69.1648 4.3450 0.0030 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -615.685585623 Eh
Zero-point correction 0.254869 Eh
Thermal correction to Energy 0.271142 Eh
Thermal correction to Enthalpy 0.272087 Eh
Thermal correction to Gibbs Free Energy 0.209326 Eh
Sum of electronic and zero-point Energies -615.430717 Eh
Sum of electronic and thermal Energies -615.414443 Eh
Sum of electronic and thermal Enthalpies -615.413499 Eh
Sum of electronic and thermal Free Energies -615.476259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.5355 0.0008 1.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1552 -69.2370 -70.8975 -0.0002 -4.4126 -0.0006

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