GENERAL INFO

Title: 000070214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -770.414746933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0076 -1.4531 1.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1817 -106.1310 -99.7658 -3.8380 0.0144 0.0439

JOB |

Energies

Energy Value Units
SCF Done: -770.414744384 Eh
Zero-point correction 0.323569 Eh
Thermal correction to Energy 0.343678 Eh
Thermal correction to Enthalpy 0.344622 Eh
Thermal correction to Gibbs Free Energy 0.271576 Eh
Sum of electronic and zero-point Energies -770.091176 Eh
Sum of electronic and thermal Energies -770.071066 Eh
Sum of electronic and thermal Enthalpies -770.070122 Eh
Sum of electronic and thermal Free Energies -770.143168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 1.4530 -0.0104 1.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1117 -99.4434 -106.2007 -0.0281 -3.5145 -0.0574

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