GENERAL INFO

Title: 000218304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.638796824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0914 -1.4214 0.2305 1.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5638 -105.6517 -112.1262 -1.8700 -0.6218 6.9827

JOB |

Energies

Energy Value Units
SCF Done: -805.638810267 Eh
Zero-point correction 0.260431 Eh
Thermal correction to Energy 0.276070 Eh
Thermal correction to Enthalpy 0.277014 Eh
Thermal correction to Gibbs Free Energy 0.216520 Eh
Sum of electronic and zero-point Energies -805.378379 Eh
Sum of electronic and thermal Energies -805.362740 Eh
Sum of electronic and thermal Enthalpies -805.361796 Eh
Sum of electronic and thermal Free Energies -805.422290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4959 1.2528 -0.5155 1.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3210 -100.8731 -114.5512 3.6958 -2.7135 4.0584

Report data Creative Commons License
This HTML file Creative Commons License