GENERAL INFO

Title: 000005100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 3
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: -956.830206041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8555 -8.7441 -2.1807 9.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5208 -162.5045 -123.9738 -7.2573 4.6092 5.9854

JOB |

Energies

Energy Value Units
SCF Done: -956.830271766 Eh
Zero-point correction 0.273476 Eh
Thermal correction to Energy 0.291632 Eh
Thermal correction to Enthalpy 0.292576 Eh
Thermal correction to Gibbs Free Energy 0.226793 Eh
Sum of electronic and zero-point Energies -956.556796 Eh
Sum of electronic and thermal Energies -956.538640 Eh
Sum of electronic and thermal Enthalpies -956.537695 Eh
Sum of electronic and thermal Free Energies -956.603479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3253 -8.7395 -1.9523 9.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6990 -161.7241 -125.0570 9.9679 0.3228 7.3778

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