GENERAL INFO

Title: 000102111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82228
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: -693.982793878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4348 0.1197 0.0064 0.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1666 -96.4066 -89.6678 0.2549 0.0107 -0.0858

JOB |

Energies

Energy Value Units
SCF Done: -693.982793513 Eh
Zero-point correction 0.296285 Eh
Thermal correction to Energy 0.314926 Eh
Thermal correction to Enthalpy 0.315870 Eh
Thermal correction to Gibbs Free Energy 0.245105 Eh
Sum of electronic and zero-point Energies -693.686509 Eh
Sum of electronic and thermal Energies -693.667867 Eh
Sum of electronic and thermal Enthalpies -693.666923 Eh
Sum of electronic and thermal Free Energies -693.737688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4352 -0.1183 0.0047 0.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0477 -96.4071 -89.6668 0.3096 -0.0033 -0.0161

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