GENERAL INFO

Title: 000099914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 4
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: -803.660296443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3583 1.9620 -4.7231 5.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1575 -97.9330 -99.6705 -0.2907 -3.4762 7.9825

JOB |

Energies

Energy Value Units
SCF Done: -803.660309179 Eh
Zero-point correction 0.240038 Eh
Thermal correction to Energy 0.257522 Eh
Thermal correction to Enthalpy 0.258467 Eh
Thermal correction to Gibbs Free Energy 0.191831 Eh
Sum of electronic and zero-point Energies -803.420271 Eh
Sum of electronic and thermal Energies -803.402787 Eh
Sum of electronic and thermal Enthalpies -803.401843 Eh
Sum of electronic and thermal Free Energies -803.468478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0583 -1.9062 -4.7592 5.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8444 -97.8248 -100.8732 -1.1492 2.0535 -8.2461

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