GENERAL INFO

Title: 000102499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -611.861082393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8953 1.2596 2.9385 5.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4802 -88.7851 -68.6002 -3.7192 4.4179 -1.1869

JOB |

Energies

Energy Value Units
SCF Done: -611.861121563 Eh
Zero-point correction 0.177125 Eh
Thermal correction to Energy 0.187662 Eh
Thermal correction to Enthalpy 0.188606 Eh
Thermal correction to Gibbs Free Energy 0.141194 Eh
Sum of electronic and zero-point Energies -611.683996 Eh
Sum of electronic and thermal Energies -611.673460 Eh
Sum of electronic and thermal Enthalpies -611.672516 Eh
Sum of electronic and thermal Free Energies -611.719927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9785 1.1996 -2.8222 5.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3361 -89.3146 -68.3953 2.8820 4.6458 -0.9267

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