GENERAL INFO

Title: 000070140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -609.810866935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1883 0.9030 -1.1740 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7728 -66.7419 -71.4423 -1.6835 -3.3940 1.5483

JOB |

Energies

Energy Value Units
SCF Done: -609.810869411 Eh
Zero-point correction 0.147452 Eh
Thermal correction to Energy 0.158376 Eh
Thermal correction to Enthalpy 0.159321 Eh
Thermal correction to Gibbs Free Energy 0.110488 Eh
Sum of electronic and zero-point Energies -609.663417 Eh
Sum of electronic and thermal Energies -609.652493 Eh
Sum of electronic and thermal Enthalpies -609.651549 Eh
Sum of electronic and thermal Free Energies -609.700381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2030 0.7706 1.2510 1.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3394 -66.7199 -71.8767 1.6051 -3.0841 -1.1000

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