GENERAL INFO

Title: 000157188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -995.150675758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2192 -0.1865 0.2495 1.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0058 -109.2517 -139.1638 -1.4196 -1.2486 -1.2718

JOB |

Energies

Energy Value Units
SCF Done: -995.150673390 Eh
Zero-point correction 0.297875 Eh
Thermal correction to Energy 0.315711 Eh
Thermal correction to Enthalpy 0.316656 Eh
Thermal correction to Gibbs Free Energy 0.253252 Eh
Sum of electronic and zero-point Energies -994.852798 Eh
Sum of electronic and thermal Energies -994.834962 Eh
Sum of electronic and thermal Enthalpies -994.834018 Eh
Sum of electronic and thermal Free Energies -994.897421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2152 -0.2006 -0.2573 1.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3927 -109.2196 -139.2595 1.3374 -0.9875 -0.3067

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