GENERAL INFO

Title: 000192418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -726.158150446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0569 -4.1393 0.1343 5.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8543 -88.1622 -94.2911 20.2050 0.2822 1.2007

JOB |

Energies

Energy Value Units
SCF Done: -726.158141340 Eh
Zero-point correction 0.195971 Eh
Thermal correction to Energy 0.208853 Eh
Thermal correction to Enthalpy 0.209798 Eh
Thermal correction to Gibbs Free Energy 0.157068 Eh
Sum of electronic and zero-point Energies -725.962170 Eh
Sum of electronic and thermal Energies -725.949288 Eh
Sum of electronic and thermal Enthalpies -725.948344 Eh
Sum of electronic and thermal Free Energies -726.001074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9676 4.2025 0.1716 5.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5036 -89.4858 -94.2964 20.1329 -0.2442 -1.3811

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