GENERAL INFO

Title: 000016823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -611.007290518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.4303 0.0002 1.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7169 -66.0720 -65.9056 0.0023 -11.0413 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -611.007288880 Eh
Zero-point correction 0.170536 Eh
Thermal correction to Energy 0.181817 Eh
Thermal correction to Enthalpy 0.182761 Eh
Thermal correction to Gibbs Free Energy 0.132192 Eh
Sum of electronic and zero-point Energies -610.836753 Eh
Sum of electronic and thermal Energies -610.825472 Eh
Sum of electronic and thermal Enthalpies -610.824527 Eh
Sum of electronic and thermal Free Energies -610.875097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.4304 0.0001 1.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5742 -66.2417 -65.0489 -0.0016 10.5790 0.0013

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