GENERAL INFO

Title: 000079368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51405
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: -497.798030002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5170 5.1198 1.1836 5.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9251 -70.3620 -58.2788 -5.0152 0.5541 -0.3569

JOB |

Energies

Energy Value Units
SCF Done: -497.798034340 Eh
Zero-point correction 0.157996 Eh
Thermal correction to Energy 0.168435 Eh
Thermal correction to Enthalpy 0.169379 Eh
Thermal correction to Gibbs Free Energy 0.122938 Eh
Sum of electronic and zero-point Energies -497.640038 Eh
Sum of electronic and thermal Energies -497.629600 Eh
Sum of electronic and thermal Enthalpies -497.628656 Eh
Sum of electronic and thermal Free Energies -497.675097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1757 -4.9616 1.3711 5.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8236 -72.0511 -58.3080 1.7043 -0.9571 0.8658

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