GENERAL INFO

Title: 000226600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143868
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: -574.052942083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7901 3.8165 2.3501 4.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2704 -70.4202 -65.4543 8.7001 7.6819 -0.7909

JOB |

Energies

Energy Value Units
SCF Done: -574.052935272 Eh
Zero-point correction 0.182104 Eh
Thermal correction to Energy 0.195752 Eh
Thermal correction to Enthalpy 0.196697 Eh
Thermal correction to Gibbs Free Energy 0.139717 Eh
Sum of electronic and zero-point Energies -573.870831 Eh
Sum of electronic and thermal Energies -573.857183 Eh
Sum of electronic and thermal Enthalpies -573.856239 Eh
Sum of electronic and thermal Free Energies -573.913219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7449 3.9690 -2.1200 4.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1562 -70.7022 -65.7274 -9.4338 7.1657 0.7552

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