GENERAL INFO

Title: 000074649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -649.027459503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7918 -1.2028 0.0081 1.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0367 -76.4451 -77.9176 -16.6193 -0.0403 0.1008

JOB |

Energies

Energy Value Units
SCF Done: -649.027465365 Eh
Zero-point correction 0.174623 Eh
Thermal correction to Energy 0.187319 Eh
Thermal correction to Enthalpy 0.188263 Eh
Thermal correction to Gibbs Free Energy 0.133746 Eh
Sum of electronic and zero-point Energies -648.852843 Eh
Sum of electronic and thermal Energies -648.840146 Eh
Sum of electronic and thermal Enthalpies -648.839202 Eh
Sum of electronic and thermal Free Energies -648.893719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7785 -1.2114 0.0111 1.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6237 -76.8035 -77.9182 -16.3511 0.0026 0.0968

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