GENERAL INFO

Title: 000265573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166519
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: -804.853553277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1931 -1.6729 -1.1240 2.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6187 -100.3862 -100.0321 1.4826 -0.4583 -4.6105

JOB |

Energies

Energy Value Units
SCF Done: -804.853494514 Eh
Zero-point correction 0.267658 Eh
Thermal correction to Energy 0.283625 Eh
Thermal correction to Enthalpy 0.284569 Eh
Thermal correction to Gibbs Free Energy 0.222711 Eh
Sum of electronic and zero-point Energies -804.585837 Eh
Sum of electronic and thermal Energies -804.569870 Eh
Sum of electronic and thermal Enthalpies -804.568926 Eh
Sum of electronic and thermal Free Energies -804.630783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2611 -2.0008 0.1675 2.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7441 -104.9308 -95.7800 2.3979 0.4405 -0.7490

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