GENERAL INFO

Title: 000152187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -610.128303726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4379 0.0742 0.0040 12.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1714 -87.1898 -79.1982 4.2203 -0.0045 -0.0360

JOB |

Energies

Energy Value Units
SCF Done: -610.128301715 Eh
Zero-point correction 0.136758 Eh
Thermal correction to Energy 0.147985 Eh
Thermal correction to Enthalpy 0.148930 Eh
Thermal correction to Gibbs Free Energy 0.098169 Eh
Sum of electronic and zero-point Energies -609.991544 Eh
Sum of electronic and thermal Energies -609.980316 Eh
Sum of electronic and thermal Enthalpies -609.979372 Eh
Sum of electronic and thermal Free Energies -610.030133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4789 1.0021 0.0022 12.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8301 -86.9519 -79.1987 0.6102 0.0098 0.0334

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