GENERAL INFO

Title: 000168195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103126
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: -956.896545676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2601 3.0214 -0.8976 5.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0066 -107.4528 -133.6240 -19.5516 -0.9891 7.6950

JOB |

Energies

Energy Value Units
SCF Done: -956.896555058 Eh
Zero-point correction 0.274943 Eh
Thermal correction to Energy 0.293011 Eh
Thermal correction to Enthalpy 0.293955 Eh
Thermal correction to Gibbs Free Energy 0.227525 Eh
Sum of electronic and zero-point Energies -956.621613 Eh
Sum of electronic and thermal Energies -956.603544 Eh
Sum of electronic and thermal Enthalpies -956.602600 Eh
Sum of electronic and thermal Free Energies -956.669030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3209 -2.9791 -0.7325 5.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1468 -106.6747 -133.3381 -18.9430 1.2546 -7.5735

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