GENERAL INFO

Title: 000158282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -614.489003734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5848 1.7825 0.0184 2.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8023 -76.3596 -71.4663 17.6971 0.2235 -0.1222

JOB |

Energies

Energy Value Units
SCF Done: -614.489004278 Eh
Zero-point correction 0.232755 Eh
Thermal correction to Energy 0.247902 Eh
Thermal correction to Enthalpy 0.248846 Eh
Thermal correction to Gibbs Free Energy 0.186773 Eh
Sum of electronic and zero-point Energies -614.256249 Eh
Sum of electronic and thermal Energies -614.241102 Eh
Sum of electronic and thermal Enthalpies -614.240158 Eh
Sum of electronic and thermal Free Energies -614.302232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5794 -1.7874 0.0072 2.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9372 -76.4437 -71.4640 -17.7861 -0.0041 -0.0232

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