GENERAL INFO

Title: 000099932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -959.213948328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5008 0.8289 -0.4977 3.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3367 -133.2798 -126.2314 -10.6610 6.4381 -0.0222

JOB |

Energies

Energy Value Units
SCF Done: -959.213903623 Eh
Zero-point correction 0.318461 Eh
Thermal correction to Energy 0.338256 Eh
Thermal correction to Enthalpy 0.339200 Eh
Thermal correction to Gibbs Free Energy 0.268717 Eh
Sum of electronic and zero-point Energies -958.895443 Eh
Sum of electronic and thermal Energies -958.875647 Eh
Sum of electronic and thermal Enthalpies -958.874703 Eh
Sum of electronic and thermal Free Energies -958.945187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5006 0.8517 -0.4565 3.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5316 -127.5910 -131.8253 8.6854 -10.1425 2.1621

Report data Creative Commons License
This HTML file Creative Commons License