GENERAL INFO

Title: 000067284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 3
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: -575.044474162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6353 1.2604 0.4502 1.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5467 -68.0829 -74.3520 -6.2058 -3.0712 -3.7041

JOB |

Energies

Energy Value Units
SCF Done: -575.044470421 Eh
Zero-point correction 0.192108 Eh
Thermal correction to Energy 0.204866 Eh
Thermal correction to Enthalpy 0.205810 Eh
Thermal correction to Gibbs Free Energy 0.153318 Eh
Sum of electronic and zero-point Energies -574.852362 Eh
Sum of electronic and thermal Energies -574.839605 Eh
Sum of electronic and thermal Enthalpies -574.838660 Eh
Sum of electronic and thermal Free Energies -574.891153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6746 -1.2772 -0.3284 1.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2001 -69.3231 -73.5123 6.0069 2.4641 -4.2797

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