GENERAL INFO

Title: 000233562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O2
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: -960.219471566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7226 5.7052 1.1224 6.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0937 -138.9803 -140.5356 9.0752 0.5057 -0.8171

JOB |

Energies

Energy Value Units
SCF Done: -960.219526955 Eh
Zero-point correction 0.328130 Eh
Thermal correction to Energy 0.346081 Eh
Thermal correction to Enthalpy 0.347025 Eh
Thermal correction to Gibbs Free Energy 0.281095 Eh
Sum of electronic and zero-point Energies -959.891397 Eh
Sum of electronic and thermal Energies -959.873446 Eh
Sum of electronic and thermal Enthalpies -959.872502 Eh
Sum of electronic and thermal Free Energies -959.938432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7144 -5.8166 0.0202 6.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3398 -140.0693 -140.2178 9.6057 -0.4559 -0.0608

Report data Creative Commons License
This HTML file Creative Commons License