GENERAL INFO

Title: 000006755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -609.559284876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9586 4.7753 0.0015 6.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2071 -67.0860 -75.7206 -15.5671 0.0240 0.0459

JOB |

Energies

Energy Value Units
SCF Done: -609.559305106 Eh
Zero-point correction 0.133624 Eh
Thermal correction to Energy 0.143537 Eh
Thermal correction to Enthalpy 0.144481 Eh
Thermal correction to Gibbs Free Energy 0.098057 Eh
Sum of electronic and zero-point Energies -609.425682 Eh
Sum of electronic and thermal Energies -609.415768 Eh
Sum of electronic and thermal Enthalpies -609.414824 Eh
Sum of electronic and thermal Free Energies -609.461248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0722 4.6544 0.0053 6.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6583 -66.6111 -75.7210 -15.2936 0.0160 0.0340

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