GENERAL INFO

Title: 000114566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -691.897487823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.0212 1.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1320 -93.3720 -83.5316 6.7448 -0.0007 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -691.897489834 Eh
Zero-point correction 0.267671 Eh
Thermal correction to Energy 0.284964 Eh
Thermal correction to Enthalpy 0.285908 Eh
Thermal correction to Gibbs Free Energy 0.219754 Eh
Sum of electronic and zero-point Energies -691.629818 Eh
Sum of electronic and thermal Energies -691.612526 Eh
Sum of electronic and thermal Enthalpies -691.611582 Eh
Sum of electronic and thermal Free Energies -691.677736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0212 1.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8615 -93.6424 -82.8775 -6.1025 -0.0008 0.0008

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