GENERAL INFO

Title: 000154034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -957.971154725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1821 0.4650 -1.4919 1.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9543 -126.5374 -130.7915 -3.0692 3.8062 0.8435

JOB |

Energies

Energy Value Units
SCF Done: -957.971139379 Eh
Zero-point correction 0.297224 Eh
Thermal correction to Energy 0.315182 Eh
Thermal correction to Enthalpy 0.316127 Eh
Thermal correction to Gibbs Free Energy 0.251966 Eh
Sum of electronic and zero-point Energies -957.673915 Eh
Sum of electronic and thermal Energies -957.655957 Eh
Sum of electronic and thermal Enthalpies -957.655013 Eh
Sum of electronic and thermal Free Energies -957.719173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2153 0.4498 1.4920 1.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2561 -126.2507 -130.6384 3.9035 3.9485 -0.6085

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