GENERAL INFO

Title: 000102260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -571.714973881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1318 0.1622 0.0674 1.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0381 -74.2658 -62.3453 -3.5902 0.7954 1.7444

JOB |

Energies

Energy Value Units
SCF Done: -571.714972821 Eh
Zero-point correction 0.138762 Eh
Thermal correction to Energy 0.150618 Eh
Thermal correction to Enthalpy 0.151562 Eh
Thermal correction to Gibbs Free Energy 0.098111 Eh
Sum of electronic and zero-point Energies -571.576211 Eh
Sum of electronic and thermal Energies -571.564355 Eh
Sum of electronic and thermal Enthalpies -571.563411 Eh
Sum of electronic and thermal Free Energies -571.616862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1317 -0.1553 -0.0834 1.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9853 -74.4092 -62.2361 3.4983 -0.4827 1.3097

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