GENERAL INFO

Title: 000256139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O2
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: -966.151840979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0022 -0.2973 0.8074 1.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6385 -137.6226 -136.3800 -17.4448 7.0197 -0.4938

JOB |

Energies

Energy Value Units
SCF Done: -966.151806540 Eh
Zero-point correction 0.439867 Eh
Thermal correction to Energy 0.461513 Eh
Thermal correction to Enthalpy 0.462458 Eh
Thermal correction to Gibbs Free Energy 0.389560 Eh
Sum of electronic and zero-point Energies -965.711940 Eh
Sum of electronic and thermal Energies -965.690293 Eh
Sum of electronic and thermal Enthalpies -965.689349 Eh
Sum of electronic and thermal Free Energies -965.762246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0175 0.3480 0.7671 1.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4305 -137.8269 -136.3253 -17.7352 -6.0221 0.9069

Report data Creative Commons License
This HTML file Creative Commons License