GENERAL INFO

Title: 000263261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167797
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: -957.296761272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1973 -0.9289 0.9511 2.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1992 -105.2385 -124.6947 9.7102 -0.8491 -9.0062

JOB |

Energies

Energy Value Units
SCF Done: -957.296766399 Eh
Zero-point correction 0.301064 Eh
Thermal correction to Energy 0.322280 Eh
Thermal correction to Enthalpy 0.323224 Eh
Thermal correction to Gibbs Free Energy 0.248482 Eh
Sum of electronic and zero-point Energies -956.995703 Eh
Sum of electronic and thermal Energies -956.974487 Eh
Sum of electronic and thermal Enthalpies -956.973543 Eh
Sum of electronic and thermal Free Energies -957.048284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2542 1.0897 -0.5730 2.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6768 -102.4397 -127.1017 -8.7113 2.4216 -5.6926

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