GENERAL INFO

Title: 000077824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53573
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: -613.418234995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6877 -0.9662 1.9052 2.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8091 -71.8800 -78.3868 0.7339 2.1605 2.0723

JOB |

Energies

Energy Value Units
SCF Done: -613.418227606 Eh
Zero-point correction 0.212669 Eh
Thermal correction to Energy 0.226747 Eh
Thermal correction to Enthalpy 0.227691 Eh
Thermal correction to Gibbs Free Energy 0.169799 Eh
Sum of electronic and zero-point Energies -613.205559 Eh
Sum of electronic and thermal Energies -613.191481 Eh
Sum of electronic and thermal Enthalpies -613.190537 Eh
Sum of electronic and thermal Free Energies -613.248429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8435 0.9728 1.8378 2.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9212 -72.1724 -78.0863 -0.2082 -2.8678 -2.1857

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