GENERAL INFO

Title: 000217609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O3
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: -1037.72513418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2810 5.5719 -1.4257 6.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9509 -127.1425 -148.4435 -11.0699 -1.3272 1.5884

JOB |

Energies

Energy Value Units
SCF Done: -1037.72510468 Eh
Zero-point correction 0.370838 Eh
Thermal correction to Energy 0.394485 Eh
Thermal correction to Enthalpy 0.395429 Eh
Thermal correction to Gibbs Free Energy 0.314441 Eh
Sum of electronic and zero-point Energies -1037.354266 Eh
Sum of electronic and thermal Energies -1037.330619 Eh
Sum of electronic and thermal Enthalpies -1037.329675 Eh
Sum of electronic and thermal Free Energies -1037.410664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2402 5.4839 1.7867 6.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5250 -127.7664 -147.9997 9.6585 0.0277 1.2641

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