GENERAL INFO

Title: 000277664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192438
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: -573.915067301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6376 1.1060 -1.8592 2.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5464 -65.5601 -72.6230 7.1636 -3.2016 -4.5828

JOB |

Energies

Energy Value Units
SCF Done: -573.915063118 Eh
Zero-point correction 0.170600 Eh
Thermal correction to Energy 0.182381 Eh
Thermal correction to Enthalpy 0.183325 Eh
Thermal correction to Gibbs Free Energy 0.130857 Eh
Sum of electronic and zero-point Energies -573.744463 Eh
Sum of electronic and thermal Energies -573.732682 Eh
Sum of electronic and thermal Enthalpies -573.731738 Eh
Sum of electronic and thermal Free Energies -573.784206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3279 1.9858 1.0184 2.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5021 -66.2340 -75.0183 -7.3736 0.3103 -0.3870

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