GENERAL INFO

Title: 000273143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O3
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: -497.799776375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3078 3.6245 0.1830 3.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7205 -60.3432 -64.2163 6.6941 -6.5665 6.9270

JOB |

Energies

Energy Value Units
SCF Done: -497.799760576 Eh
Zero-point correction 0.160074 Eh
Thermal correction to Energy 0.170284 Eh
Thermal correction to Enthalpy 0.171228 Eh
Thermal correction to Gibbs Free Energy 0.123607 Eh
Sum of electronic and zero-point Energies -497.639687 Eh
Sum of electronic and thermal Energies -497.629477 Eh
Sum of electronic and thermal Enthalpies -497.628533 Eh
Sum of electronic and thermal Free Energies -497.676153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0356 -2.4526 2.6925 3.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3573 -70.0839 -57.1994 9.5502 -0.3687 -0.1214

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