GENERAL INFO

Title: 000015294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -572.710108056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1019 3.2990 -0.0026 4.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8218 -66.0934 -70.3581 0.3090 0.0167 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -572.710106251 Eh
Zero-point correction 0.148560 Eh
Thermal correction to Energy 0.159711 Eh
Thermal correction to Enthalpy 0.160655 Eh
Thermal correction to Gibbs Free Energy 0.110692 Eh
Sum of electronic and zero-point Energies -572.561547 Eh
Sum of electronic and thermal Energies -572.550395 Eh
Sum of electronic and thermal Enthalpies -572.549451 Eh
Sum of electronic and thermal Free Energies -572.599414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1388 -3.2640 -0.0016 4.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4684 -66.2502 -70.3582 -0.0050 -0.0165 -0.0042

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