GENERAL INFO

Title: 000297350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187164
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: -804.833892488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5624 -1.1219 -0.7880 1.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7771 -104.9390 -95.7511 -8.6338 -6.0647 2.6975

JOB |

Energies

Energy Value Units
SCF Done: -804.833865231 Eh
Zero-point correction 0.262941 Eh
Thermal correction to Energy 0.280985 Eh
Thermal correction to Enthalpy 0.281929 Eh
Thermal correction to Gibbs Free Energy 0.214555 Eh
Sum of electronic and zero-point Energies -804.570924 Eh
Sum of electronic and thermal Energies -804.552880 Eh
Sum of electronic and thermal Enthalpies -804.551936 Eh
Sum of electronic and thermal Free Energies -804.619310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5958 -1.3004 0.3883 1.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1822 -96.8363 -104.2665 -9.5779 2.0884 4.1263

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