GENERAL INFO

Title: 000061196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 3
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: -695.134927615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7205 -0.6222 -1.4657 1.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6796 -92.0199 -89.1510 3.3624 2.4367 -4.7187

JOB |

Energies

Energy Value Units
SCF Done: -695.134978314 Eh
Zero-point correction 0.317739 Eh
Thermal correction to Energy 0.337004 Eh
Thermal correction to Enthalpy 0.337948 Eh
Thermal correction to Gibbs Free Energy 0.267998 Eh
Sum of electronic and zero-point Energies -694.817239 Eh
Sum of electronic and thermal Energies -694.797975 Eh
Sum of electronic and thermal Enthalpies -694.797031 Eh
Sum of electronic and thermal Free Energies -694.866980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7439 -0.6276 -1.4516 1.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8064 -91.9031 -89.0030 3.4518 2.4772 -4.4816

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