GENERAL INFO

Title: 000031288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -693.052858868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2789 1.7346 0.0244 2.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1040 -90.1729 -83.8987 19.1749 0.3188 -0.1399

JOB |

Energies

Energy Value Units
SCF Done: -693.052861203 Eh
Zero-point correction 0.290042 Eh
Thermal correction to Energy 0.307765 Eh
Thermal correction to Enthalpy 0.308709 Eh
Thermal correction to Gibbs Free Energy 0.240251 Eh
Sum of electronic and zero-point Energies -692.762819 Eh
Sum of electronic and thermal Energies -692.745097 Eh
Sum of electronic and thermal Enthalpies -692.744152 Eh
Sum of electronic and thermal Free Energies -692.812610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2693 -1.7417 -0.0042 2.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1504 -90.4295 -83.8958 19.3130 -0.0215 0.0059

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