GENERAL INFO

Title: 000159472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96488
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: -958.007839984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4496 2.9092 -1.0889 3.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9970 -114.2110 -136.9307 -14.5991 5.9310 10.8394

JOB |

Energies

Energy Value Units
SCF Done: -958.007847078 Eh
Zero-point correction 0.298106 Eh
Thermal correction to Energy 0.315983 Eh
Thermal correction to Enthalpy 0.316928 Eh
Thermal correction to Gibbs Free Energy 0.252938 Eh
Sum of electronic and zero-point Energies -957.709741 Eh
Sum of electronic and thermal Energies -957.691864 Eh
Sum of electronic and thermal Enthalpies -957.690920 Eh
Sum of electronic and thermal Free Energies -957.754909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4663 -2.8789 -1.1455 3.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2955 -113.8401 -137.3395 -13.9672 -5.9822 -10.4007

Report data Creative Commons License
This HTML file Creative Commons License