GENERAL INFO

Title: 000017903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -691.591067873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2353 0.9342 1.1594 1.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8350 -68.2963 -93.5749 3.2528 4.9490 1.6001

JOB |

Energies

Energy Value Units
SCF Done: -691.591082559 Eh
Zero-point correction 0.252445 Eh
Thermal correction to Energy 0.269262 Eh
Thermal correction to Enthalpy 0.270206 Eh
Thermal correction to Gibbs Free Energy 0.207900 Eh
Sum of electronic and zero-point Energies -691.338637 Eh
Sum of electronic and thermal Energies -691.321821 Eh
Sum of electronic and thermal Enthalpies -691.320876 Eh
Sum of electronic and thermal Free Energies -691.383182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1994 -1.0562 1.0575 1.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0264 -68.0181 -93.4948 3.2028 -4.7322 0.7793

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