GENERAL INFO

Title: 000025860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -572.891143441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0029 1.2608 1.1875 2.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7877 -69.2096 -59.8985 2.0405 8.1804 1.4168

JOB |

Energies

Energy Value Units
SCF Done: -572.891104412 Eh
Zero-point correction 0.160730 Eh
Thermal correction to Energy 0.173028 Eh
Thermal correction to Enthalpy 0.173972 Eh
Thermal correction to Gibbs Free Energy 0.120833 Eh
Sum of electronic and zero-point Energies -572.730374 Eh
Sum of electronic and thermal Energies -572.718077 Eh
Sum of electronic and thermal Enthalpies -572.717132 Eh
Sum of electronic and thermal Free Energies -572.770271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0956 1.1591 1.1303 2.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2197 -63.7840 -66.3192 -6.4036 -6.3696 3.7295

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