GENERAL INFO

Title: 000009239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8169
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: -497.782446198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0004 4.2551 4.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8374 -59.8371 -57.3742 0.0022 -0.0014 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -497.782456329 Eh
Zero-point correction 0.166260 Eh
Thermal correction to Energy 0.173035 Eh
Thermal correction to Enthalpy 0.173979 Eh
Thermal correction to Gibbs Free Energy 0.135522 Eh
Sum of electronic and zero-point Energies -497.616197 Eh
Sum of electronic and thermal Energies -497.609422 Eh
Sum of electronic and thermal Enthalpies -497.608478 Eh
Sum of electronic and thermal Free Energies -497.646934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0136 -4.2553 4.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8359 -59.8376 -57.5415 0.0013 0.0051 0.0091

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