GENERAL INFO

Title: 000249553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.619424384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5008 -1.2478 2.4843 3.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5809 -78.9875 -101.4077 -3.0063 2.4293 2.9912

JOB |

Energies

Energy Value Units
SCF Done: -765.619428522 Eh
Zero-point correction 0.236416 Eh
Thermal correction to Energy 0.252999 Eh
Thermal correction to Enthalpy 0.253944 Eh
Thermal correction to Gibbs Free Energy 0.190010 Eh
Sum of electronic and zero-point Energies -765.383013 Eh
Sum of electronic and thermal Energies -765.366429 Eh
Sum of electronic and thermal Enthalpies -765.365485 Eh
Sum of electronic and thermal Free Energies -765.429419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5333 1.0096 -2.5712 3.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3776 -78.4996 -102.1750 2.8521 -2.0163 1.9560

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