GENERAL INFO

Title: 000257575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.655578037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 0.6609 0.6388 0.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3752 -83.6668 -93.3242 -7.1119 7.9578 1.7827

JOB |

Energies

Energy Value Units
SCF Done: -691.655498136 Eh
Zero-point correction 0.254410 Eh
Thermal correction to Energy 0.270483 Eh
Thermal correction to Enthalpy 0.271427 Eh
Thermal correction to Gibbs Free Energy 0.208993 Eh
Sum of electronic and zero-point Energies -691.401088 Eh
Sum of electronic and thermal Energies -691.385015 Eh
Sum of electronic and thermal Enthalpies -691.384071 Eh
Sum of electronic and thermal Free Energies -691.446505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0609 -0.8984 -0.1854 0.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9517 -87.9094 -88.2385 3.2995 -10.8451 4.3642

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