GENERAL INFO

Title: 000096227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -727.354334261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3450 1.4372 -1.6112 2.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9328 -82.0745 -100.3233 7.8661 5.1161 -3.8212

JOB |

Energies

Energy Value Units
SCF Done: -727.354236551 Eh
Zero-point correction 0.217400 Eh
Thermal correction to Energy 0.231572 Eh
Thermal correction to Enthalpy 0.232516 Eh
Thermal correction to Gibbs Free Energy 0.173499 Eh
Sum of electronic and zero-point Energies -727.136837 Eh
Sum of electronic and thermal Energies -727.122664 Eh
Sum of electronic and thermal Enthalpies -727.121720 Eh
Sum of electronic and thermal Free Energies -727.180737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3352 1.7952 1.2020 2.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8475 -81.3350 -101.1374 -6.5323 6.7443 -1.1221

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