GENERAL INFO

Title: 000010394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -573.920620235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4465 1.6586 1.2488 2.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1162 -62.3702 -77.7108 8.1832 -5.6348 0.4865

JOB |

Energies

Energy Value Units
SCF Done: -573.920623604 Eh
Zero-point correction 0.171329 Eh
Thermal correction to Energy 0.182828 Eh
Thermal correction to Enthalpy 0.183773 Eh
Thermal correction to Gibbs Free Energy 0.131660 Eh
Sum of electronic and zero-point Energies -573.749295 Eh
Sum of electronic and thermal Energies -573.737795 Eh
Sum of electronic and thermal Enthalpies -573.736851 Eh
Sum of electronic and thermal Free Energies -573.788964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4584 -1.6320 1.2791 2.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9947 -62.5153 -77.7281 8.4557 5.4075 -0.7100

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