GENERAL INFO

Title: 000227897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.660073356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0547 -1.0932 -0.1697 2.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4900 -123.6379 -104.8237 -12.9375 1.7004 -0.3749

JOB |

Energies

Energy Value Units
SCF Done: -804.660079599 Eh
Zero-point correction 0.251360 Eh
Thermal correction to Energy 0.266683 Eh
Thermal correction to Enthalpy 0.267628 Eh
Thermal correction to Gibbs Free Energy 0.209393 Eh
Sum of electronic and zero-point Energies -804.408720 Eh
Sum of electronic and thermal Energies -804.393396 Eh
Sum of electronic and thermal Enthalpies -804.392452 Eh
Sum of electronic and thermal Free Energies -804.450686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0424 -1.1163 -0.1670 2.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7989 -123.8913 -104.8243 -12.6386 1.6865 -0.3205

Report data Creative Commons License
This HTML file Creative Commons License