GENERAL INFO

Title: 000246595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O3
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: -727.326469896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1092 -2.3215 -0.8499 2.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9405 -94.9503 -95.6854 3.0527 5.4396 -2.4608

JOB |

Energies

Energy Value Units
SCF Done: -727.326462065 Eh
Zero-point correction 0.217496 Eh
Thermal correction to Energy 0.231757 Eh
Thermal correction to Enthalpy 0.232701 Eh
Thermal correction to Gibbs Free Energy 0.175215 Eh
Sum of electronic and zero-point Energies -727.108966 Eh
Sum of electronic and thermal Energies -727.094705 Eh
Sum of electronic and thermal Enthalpies -727.093761 Eh
Sum of electronic and thermal Free Energies -727.151247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1297 -2.4412 -0.3295 2.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0827 -97.7528 -94.1115 -4.6837 1.7477 1.7520

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