GENERAL INFO

Title: 000246059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151953
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: -804.849899493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2167 0.1589 -0.2781 0.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3256 -89.2864 -105.1582 1.8519 -0.7343 -0.1989

JOB |

Energies

Energy Value Units
SCF Done: -804.849854200 Eh
Zero-point correction 0.264946 Eh
Thermal correction to Energy 0.282040 Eh
Thermal correction to Enthalpy 0.282984 Eh
Thermal correction to Gibbs Free Energy 0.217363 Eh
Sum of electronic and zero-point Energies -804.584908 Eh
Sum of electronic and thermal Energies -804.567814 Eh
Sum of electronic and thermal Enthalpies -804.566870 Eh
Sum of electronic and thermal Free Energies -804.632491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1843 -0.2057 0.2704 0.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1118 -89.6793 -105.1365 -0.4797 -0.4954 1.2308

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