GENERAL INFO

Title: 000121821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92246
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: -727.320669872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7373 -6.2286 -0.1522 6.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4395 -106.2547 -94.2955 -5.2455 1.6018 -1.6887

JOB |

Energies

Energy Value Units
SCF Done: -727.320695896 Eh
Zero-point correction 0.217005 Eh
Thermal correction to Energy 0.231401 Eh
Thermal correction to Enthalpy 0.232345 Eh
Thermal correction to Gibbs Free Energy 0.175003 Eh
Sum of electronic and zero-point Energies -727.103691 Eh
Sum of electronic and thermal Energies -727.089295 Eh
Sum of electronic and thermal Enthalpies -727.088350 Eh
Sum of electronic and thermal Free Energies -727.145693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4877 -6.2549 -0.0179 6.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9225 -106.7824 -94.2066 2.9522 1.8243 1.2953

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