GENERAL INFO

Title: 000184420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1070.29133177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8581 1.3673 2.5442 4.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5704 -125.2797 -140.0561 -6.4316 13.9353 4.6190

JOB |

Energies

Energy Value Units
SCF Done: -1070.29124069 Eh
Zero-point correction 0.297459 Eh
Thermal correction to Energy 0.318931 Eh
Thermal correction to Enthalpy 0.319875 Eh
Thermal correction to Gibbs Free Energy 0.241019 Eh
Sum of electronic and zero-point Energies -1069.993782 Eh
Sum of electronic and thermal Energies -1069.972310 Eh
Sum of electronic and thermal Enthalpies -1069.971366 Eh
Sum of electronic and thermal Free Energies -1070.050221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3877 -0.4777 3.3939 4.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8880 -127.2730 -132.2861 -17.9513 -5.3233 -8.8493

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