GENERAL INFO

Title: 000155658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 4
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: -1112.82672174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4494 -3.8404 2.1324 4.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9076 -138.7888 -149.4739 -19.8623 4.0133 -0.5686

JOB |

Energies

Energy Value Units
SCF Done: -1112.82669244 Eh
Zero-point correction 0.374621 Eh
Thermal correction to Energy 0.399221 Eh
Thermal correction to Enthalpy 0.400165 Eh
Thermal correction to Gibbs Free Energy 0.317075 Eh
Sum of electronic and zero-point Energies -1112.452071 Eh
Sum of electronic and thermal Energies -1112.427471 Eh
Sum of electronic and thermal Enthalpies -1112.426527 Eh
Sum of electronic and thermal Free Energies -1112.509617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1122 4.0509 -0.7250 4.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3301 -147.7456 -148.7645 18.4334 1.0940 -0.2955

Report data Creative Commons License
This HTML file Creative Commons License