GENERAL INFO

Title: 000070163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -688.105383093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0956 3.3449 0.0192 3.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8538 -83.7731 -90.5819 -10.7365 0.3302 -0.3002

JOB |

Energies

Energy Value Units
SCF Done: -688.105366545 Eh
Zero-point correction 0.190036 Eh
Thermal correction to Energy 0.202545 Eh
Thermal correction to Enthalpy 0.203490 Eh
Thermal correction to Gibbs Free Energy 0.150943 Eh
Sum of electronic and zero-point Energies -687.915331 Eh
Sum of electronic and thermal Energies -687.902821 Eh
Sum of electronic and thermal Enthalpies -687.901877 Eh
Sum of electronic and thermal Free Energies -687.954424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -3.3463 0.0061 3.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2615 -84.4928 -90.5849 9.8053 -0.0126 -0.0051

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