GENERAL INFO

Title: 000249798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O5
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: -957.319971523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8546 1.5535 -2.9343 4.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0167 -101.7043 -124.6618 11.6357 2.1940 2.4187

JOB |

Energies

Energy Value Units
SCF Done: -957.319942141 Eh
Zero-point correction 0.300469 Eh
Thermal correction to Energy 0.321649 Eh
Thermal correction to Enthalpy 0.322593 Eh
Thermal correction to Gibbs Free Energy 0.245909 Eh
Sum of electronic and zero-point Energies -957.019473 Eh
Sum of electronic and thermal Energies -956.998293 Eh
Sum of electronic and thermal Enthalpies -956.997349 Eh
Sum of electronic and thermal Free Energies -957.074033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1981 -0.0177 -2.9899 4.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8491 -112.3229 -124.9398 7.3219 2.9242 1.2085

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