GENERAL INFO

Title: 000285969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12O2
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: -956.651009606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0866 4.7466 1.3444 4.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4790 -127.6298 -138.3844 12.9268 1.9856 -3.0451

JOB |

Energies

Energy Value Units
SCF Done: -956.650975508 Eh
Zero-point correction 0.261902 Eh
Thermal correction to Energy 0.278266 Eh
Thermal correction to Enthalpy 0.279211 Eh
Thermal correction to Gibbs Free Energy 0.217822 Eh
Sum of electronic and zero-point Energies -956.389073 Eh
Sum of electronic and thermal Energies -956.372709 Eh
Sum of electronic and thermal Enthalpies -956.371765 Eh
Sum of electronic and thermal Free Energies -956.433153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2856 4.7708 1.2261 4.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5699 -125.9008 -138.0033 14.4508 2.3616 -2.6445

Report data Creative Commons License
This HTML file Creative Commons License