GENERAL INFO

Title: 000092524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -694.033627044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3100 -0.4705 2.0840 2.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8668 -90.4028 -93.4712 4.8330 6.6788 -0.9824

JOB |

Energies

Energy Value Units
SCF Done: -694.033683206 Eh
Zero-point correction 0.296872 Eh
Thermal correction to Energy 0.313266 Eh
Thermal correction to Enthalpy 0.314210 Eh
Thermal correction to Gibbs Free Energy 0.254038 Eh
Sum of electronic and zero-point Energies -693.736812 Eh
Sum of electronic and thermal Energies -693.720418 Eh
Sum of electronic and thermal Enthalpies -693.719473 Eh
Sum of electronic and thermal Free Energies -693.779645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2757 -0.1857 2.1334 2.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2356 -91.1130 -93.5139 5.5416 5.8574 -1.6348

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