GENERAL INFO

Title: 000075218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49225
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: -650.255525164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7463 0.0153 3.4842 3.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6879 -95.0532 -75.7736 0.0426 0.9084 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -650.255534973 Eh
Zero-point correction 0.194049 Eh
Thermal correction to Energy 0.207223 Eh
Thermal correction to Enthalpy 0.208167 Eh
Thermal correction to Gibbs Free Energy 0.154918 Eh
Sum of electronic and zero-point Energies -650.061486 Eh
Sum of electronic and thermal Energies -650.048312 Eh
Sum of electronic and thermal Enthalpies -650.047368 Eh
Sum of electronic and thermal Free Energies -650.100617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8189 -0.0129 3.4680 3.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6633 -95.0531 -75.3964 0.0228 -1.0569 0.0082

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