GENERAL INFO

Title: 000093111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -497.780818327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5448 1.8766 -0.0937 2.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9351 -59.7490 -58.2370 4.1503 -0.0858 -0.2222

JOB |

Energies

Energy Value Units
SCF Done: -497.780795446 Eh
Zero-point correction 0.158768 Eh
Thermal correction to Energy 0.169526 Eh
Thermal correction to Enthalpy 0.170470 Eh
Thermal correction to Gibbs Free Energy 0.122157 Eh
Sum of electronic and zero-point Energies -497.622028 Eh
Sum of electronic and thermal Energies -497.611270 Eh
Sum of electronic and thermal Enthalpies -497.610325 Eh
Sum of electronic and thermal Free Energies -497.658639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7181 -1.7123 -0.1838 2.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7742 -58.8842 -58.3317 -3.9536 -0.5486 -0.3775

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