GENERAL INFO

Title: 000283678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -767.971107858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1888 1.1939 -0.6213 1.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3361 -89.7448 -102.5990 -2.5343 -1.7935 -5.9615

JOB |

Energies

Energy Value Units
SCF Done: -767.971132418 Eh
Zero-point correction 0.280826 Eh
Thermal correction to Energy 0.298436 Eh
Thermal correction to Enthalpy 0.299380 Eh
Thermal correction to Gibbs Free Energy 0.235115 Eh
Sum of electronic and zero-point Energies -767.690307 Eh
Sum of electronic and thermal Energies -767.672696 Eh
Sum of electronic and thermal Enthalpies -767.671752 Eh
Sum of electronic and thermal Free Energies -767.736017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2610 1.1360 -0.6985 1.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9803 -90.7716 -101.7668 -1.7380 -0.7500 -6.9348

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