GENERAL INFO

Title: 000179805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109918
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: -1112.86213241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8295 -2.9001 0.2513 5.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2846 -161.9137 -141.1503 13.0965 4.5832 -0.3639

JOB |

Energies

Energy Value Units
SCF Done: -1112.86211142 Eh
Zero-point correction 0.375580 Eh
Thermal correction to Energy 0.400322 Eh
Thermal correction to Enthalpy 0.401266 Eh
Thermal correction to Gibbs Free Energy 0.316932 Eh
Sum of electronic and zero-point Energies -1112.486532 Eh
Sum of electronic and thermal Energies -1112.461790 Eh
Sum of electronic and thermal Enthalpies -1112.460846 Eh
Sum of electronic and thermal Free Energies -1112.545179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9564 -2.6539 0.4459 5.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8860 -160.9678 -141.8136 16.4232 -0.3549 2.5003

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