GENERAL INFO

Title: 000278585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O4
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: -574.106653511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0117 0.0966 0.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0398 -62.3582 -64.1394 -3.9511 -0.1266 0.0363

JOB |

Energies

Energy Value Units
SCF Done: -574.106681746 Eh
Zero-point correction 0.188590 Eh
Thermal correction to Energy 0.199200 Eh
Thermal correction to Enthalpy 0.200144 Eh
Thermal correction to Gibbs Free Energy 0.153436 Eh
Sum of electronic and zero-point Energies -573.918092 Eh
Sum of electronic and thermal Energies -573.907482 Eh
Sum of electronic and thermal Enthalpies -573.906537 Eh
Sum of electronic and thermal Free Energies -573.953246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0080 -0.0963 0.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4747 -61.9215 -64.1445 3.8340 -0.0112 -0.0042

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