GENERAL INFO

Title: 000082577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 1
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: -653.134310634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3856 -0.1025 -1.1403 1.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6464 -79.9298 -100.3949 0.9848 -4.4412 0.7558

JOB |

Energies

Energy Value Units
SCF Done: -653.134307829 Eh
Zero-point correction 0.222294 Eh
Thermal correction to Energy 0.234573 Eh
Thermal correction to Enthalpy 0.235517 Eh
Thermal correction to Gibbs Free Energy 0.184061 Eh
Sum of electronic and zero-point Energies -652.912014 Eh
Sum of electronic and thermal Energies -652.899735 Eh
Sum of electronic and thermal Enthalpies -652.898790 Eh
Sum of electronic and thermal Free Energies -652.950247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3832 -0.0826 -1.1447 1.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6486 -79.9664 -100.3209 1.0332 -4.3537 1.1006

Report data Creative Commons License
This HTML file Creative Commons License