GENERAL INFO

Title: 000101331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -730.893603375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2310 2.8981 -0.5298 2.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3147 -96.8990 -98.2946 11.2123 -2.0598 0.1392

JOB |

Energies

Energy Value Units
SCF Done: -730.893580450 Eh
Zero-point correction 0.280831 Eh
Thermal correction to Energy 0.297517 Eh
Thermal correction to Enthalpy 0.298462 Eh
Thermal correction to Gibbs Free Energy 0.235848 Eh
Sum of electronic and zero-point Energies -730.612750 Eh
Sum of electronic and thermal Energies -730.596063 Eh
Sum of electronic and thermal Enthalpies -730.595119 Eh
Sum of electronic and thermal Free Energies -730.657732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2308 2.9460 -0.0031 2.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3199 -97.0816 -98.1994 11.3180 -0.0048 0.0106

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