GENERAL INFO

Title: 000239316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4
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: -804.846257474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0479 -2.0776 -0.7577 2.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6797 -104.5553 -98.9818 3.6857 3.6472 -5.3488

JOB |

Energies

Energy Value Units
SCF Done: -804.846264346 Eh
Zero-point correction 0.264654 Eh
Thermal correction to Energy 0.282084 Eh
Thermal correction to Enthalpy 0.283029 Eh
Thermal correction to Gibbs Free Energy 0.216808 Eh
Sum of electronic and zero-point Energies -804.581611 Eh
Sum of electronic and thermal Energies -804.564180 Eh
Sum of electronic and thermal Enthalpies -804.563236 Eh
Sum of electronic and thermal Free Energies -804.629456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2309 2.0543 0.7861 2.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2238 -104.6696 -99.1392 -1.9614 -3.1770 -5.7275

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