GENERAL INFO

Title: 000184611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112544
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: -611.983359937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4018 -5.9993 -0.1911 8.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6489 -78.3616 -76.2053 5.8877 -0.3014 0.3241

JOB |

Energies

Energy Value Units
SCF Done: -611.983357713 Eh
Zero-point correction 0.176706 Eh
Thermal correction to Energy 0.188606 Eh
Thermal correction to Enthalpy 0.189550 Eh
Thermal correction to Gibbs Free Energy 0.139346 Eh
Sum of electronic and zero-point Energies -611.806651 Eh
Sum of electronic and thermal Energies -611.794752 Eh
Sum of electronic and thermal Enthalpies -611.793808 Eh
Sum of electronic and thermal Free Energies -611.844011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2852 -6.1008 -0.2341 8.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6684 -79.2163 -76.1912 6.2044 -0.2880 0.4417

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