GENERAL INFO

Title: 000250074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O3
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: -573.867489035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6281 0.0520 -0.8052 2.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4696 -66.1313 -70.8581 -13.2114 11.2841 0.3842

JOB |

Energies

Energy Value Units
SCF Done: -573.867486762 Eh
Zero-point correction 0.170854 Eh
Thermal correction to Energy 0.182407 Eh
Thermal correction to Enthalpy 0.183352 Eh
Thermal correction to Gibbs Free Energy 0.132233 Eh
Sum of electronic and zero-point Energies -573.696633 Eh
Sum of electronic and thermal Energies -573.685079 Eh
Sum of electronic and thermal Enthalpies -573.684135 Eh
Sum of electronic and thermal Free Energies -573.735254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7002 0.4877 -0.1665 2.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0223 -67.1987 -68.4970 -15.9982 -5.5996 0.6253

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