GENERAL INFO

Title: 000156219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -728.521394561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6330 -3.7644 0.2391 5.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1249 -99.5107 -96.2801 24.0162 -0.5331 0.3332

JOB |

Energies

Energy Value Units
SCF Done: -728.521368227 Eh
Zero-point correction 0.239227 Eh
Thermal correction to Energy 0.254183 Eh
Thermal correction to Enthalpy 0.255127 Eh
Thermal correction to Gibbs Free Energy 0.195943 Eh
Sum of electronic and zero-point Energies -728.282141 Eh
Sum of electronic and thermal Energies -728.267185 Eh
Sum of electronic and thermal Enthalpies -728.266241 Eh
Sum of electronic and thermal Free Energies -728.325425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5534 3.8472 0.0057 5.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5220 -100.2389 -96.2754 24.4042 0.0178 0.0112

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