GENERAL INFO

Title: 000037117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -650.216106370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3656 -1.3978 1.7110 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3344 -70.0625 -77.2387 -4.0080 -3.9513 -1.1545

JOB |

Energies

Energy Value Units
SCF Done: -650.216109375 Eh
Zero-point correction 0.195210 Eh
Thermal correction to Energy 0.208929 Eh
Thermal correction to Enthalpy 0.209874 Eh
Thermal correction to Gibbs Free Energy 0.153489 Eh
Sum of electronic and zero-point Energies -650.020900 Eh
Sum of electronic and thermal Energies -650.007180 Eh
Sum of electronic and thermal Enthalpies -650.006236 Eh
Sum of electronic and thermal Free Energies -650.062621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3601 -1.4807 -1.6443 2.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4110 -70.1079 -77.3042 3.9030 -4.0768 0.7843

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