GENERAL INFO

Title: 000077815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -804.887083455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9424 -0.6128 -0.3606 1.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2368 -96.6116 -100.2104 5.3661 -2.8654 -1.7143

JOB |

Energies

Energy Value Units
SCF Done: -804.887071473 Eh
Zero-point correction 0.265217 Eh
Thermal correction to Energy 0.282163 Eh
Thermal correction to Enthalpy 0.283107 Eh
Thermal correction to Gibbs Free Energy 0.219093 Eh
Sum of electronic and zero-point Energies -804.621855 Eh
Sum of electronic and thermal Energies -804.604909 Eh
Sum of electronic and thermal Enthalpies -804.603965 Eh
Sum of electronic and thermal Free Energies -804.667978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8045 -0.7779 -0.3774 1.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8488 -98.6369 -100.4636 4.5210 -2.7832 -0.9502

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