GENERAL INFO

Title: 000012285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6484
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: -497.783164748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8140 -3.9577 1.7626 4.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5320 -57.3229 -69.8519 4.1476 3.8052 5.3126

JOB |

Energies

Energy Value Units
SCF Done: -497.783181706 Eh
Zero-point correction 0.155745 Eh
Thermal correction to Energy 0.167549 Eh
Thermal correction to Enthalpy 0.168493 Eh
Thermal correction to Gibbs Free Energy 0.115745 Eh
Sum of electronic and zero-point Energies -497.627436 Eh
Sum of electronic and thermal Energies -497.615633 Eh
Sum of electronic and thermal Enthalpies -497.614689 Eh
Sum of electronic and thermal Free Energies -497.667437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2102 -3.3902 2.5444 4.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3722 -71.8545 -56.3242 1.4979 6.2318 -0.1265

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