GENERAL INFO

Title: 000162957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 5
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: -992.969848999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7609 -3.3959 -5.2710 6.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7387 -123.0605 -117.2335 -4.3036 -4.4819 7.3869

JOB |

Energies

Energy Value Units
SCF Done: -992.969846389 Eh
Zero-point correction 0.262331 Eh
Thermal correction to Energy 0.281263 Eh
Thermal correction to Enthalpy 0.282207 Eh
Thermal correction to Gibbs Free Energy 0.213768 Eh
Sum of electronic and zero-point Energies -992.707516 Eh
Sum of electronic and thermal Energies -992.688583 Eh
Sum of electronic and thermal Enthalpies -992.687639 Eh
Sum of electronic and thermal Free Energies -992.756078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2540 6.1907 0.0020 6.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5944 -111.5730 -128.1298 5.8354 0.1366 0.1912

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