GENERAL INFO

Title: 000170022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102602
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: -497.796231190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6985 0.0724 -0.4184 0.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6319 -56.9145 -63.0008 5.6511 4.7135 -4.1859

JOB |

Energies

Energy Value Units
SCF Done: -497.796237479 Eh
Zero-point correction 0.163300 Eh
Thermal correction to Energy 0.171805 Eh
Thermal correction to Enthalpy 0.172749 Eh
Thermal correction to Gibbs Free Energy 0.129121 Eh
Sum of electronic and zero-point Energies -497.632937 Eh
Sum of electronic and thermal Energies -497.624433 Eh
Sum of electronic and thermal Enthalpies -497.623489 Eh
Sum of electronic and thermal Free Energies -497.667116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6858 0.4370 -0.0827 0.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6526 -64.3681 -56.5753 4.8227 4.8574 -3.8345

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