GENERAL INFO

Title: 000070810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -648.824008707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9316 -1.6711 0.8402 3.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0982 -90.8942 -84.4321 3.2510 -7.2298 1.8863

JOB |

Energies

Energy Value Units
SCF Done: -648.824000053 Eh
Zero-point correction 0.159738 Eh
Thermal correction to Energy 0.171690 Eh
Thermal correction to Enthalpy 0.172634 Eh
Thermal correction to Gibbs Free Energy 0.120818 Eh
Sum of electronic and zero-point Energies -648.664262 Eh
Sum of electronic and thermal Energies -648.652310 Eh
Sum of electronic and thermal Enthalpies -648.651366 Eh
Sum of electronic and thermal Free Energies -648.703182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8638 -1.7317 -0.9444 3.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0488 -90.9081 -84.9463 -2.0697 -6.5917 -2.2941

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