GENERAL INFO

Title: 000152459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -613.419766032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1660 1.7342 0.6292 1.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7653 -69.2350 -79.1664 2.0097 -4.8287 1.8933

JOB |

Energies

Energy Value Units
SCF Done: -613.419764681 Eh
Zero-point correction 0.213259 Eh
Thermal correction to Energy 0.227511 Eh
Thermal correction to Enthalpy 0.228455 Eh
Thermal correction to Gibbs Free Energy 0.168827 Eh
Sum of electronic and zero-point Energies -613.206506 Eh
Sum of electronic and thermal Energies -613.192254 Eh
Sum of electronic and thermal Enthalpies -613.191310 Eh
Sum of electronic and thermal Free Energies -613.250938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1698 -1.7131 -0.6837 1.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6076 -69.4393 -79.1935 -2.1622 4.5174 2.2429

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