GENERAL INFO

Title: 000256835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O2
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: -959.009659587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7203 -2.6035 0.4639 2.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4070 -130.8788 -128.5013 -4.5803 3.2535 5.5903

JOB |

Energies

Energy Value Units
SCF Done: -959.009694563 Eh
Zero-point correction 0.303497 Eh
Thermal correction to Energy 0.322649 Eh
Thermal correction to Enthalpy 0.323593 Eh
Thermal correction to Gibbs Free Energy 0.254342 Eh
Sum of electronic and zero-point Energies -958.706197 Eh
Sum of electronic and thermal Energies -958.687046 Eh
Sum of electronic and thermal Enthalpies -958.686101 Eh
Sum of electronic and thermal Free Energies -958.755353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0065 2.4949 -0.5256 2.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4078 -129.2065 -128.9039 6.1277 -3.5894 5.4655

Report data Creative Commons License
This HTML file Creative Commons License