GENERAL INFO

Title: 000202004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 4
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: -766.712574465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4338 -3.0032 -1.1626 3.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2317 -88.9421 -104.9983 2.7561 -2.4550 -6.9364

JOB |

Energies

Energy Value Units
SCF Done: -766.712567443 Eh
Zero-point correction 0.259156 Eh
Thermal correction to Energy 0.275287 Eh
Thermal correction to Enthalpy 0.276231 Eh
Thermal correction to Gibbs Free Energy 0.212766 Eh
Sum of electronic and zero-point Energies -766.453412 Eh
Sum of electronic and thermal Energies -766.437280 Eh
Sum of electronic and thermal Enthalpies -766.436336 Eh
Sum of electronic and thermal Free Energies -766.499802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5355 -1.7434 -2.6513 3.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4783 -87.1160 -105.8035 2.7785 -0.9048 5.3006

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