GENERAL INFO

Title: 000182872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113689
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: -1070.29167596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2998 3.2207 1.1183 4.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3371 -129.2589 -136.9495 1.9267 8.0087 -2.4546

JOB |

Energies

Energy Value Units
SCF Done: -1070.29165439 Eh
Zero-point correction 0.298248 Eh
Thermal correction to Energy 0.318976 Eh
Thermal correction to Enthalpy 0.319921 Eh
Thermal correction to Gibbs Free Energy 0.245578 Eh
Sum of electronic and zero-point Energies -1069.993406 Eh
Sum of electronic and thermal Energies -1069.972678 Eh
Sum of electronic and thermal Enthalpies -1069.971734 Eh
Sum of electronic and thermal Free Energies -1070.046076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2048 3.2717 -1.1609 4.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1360 -127.6865 -138.2433 -2.7165 5.2920 2.2702

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