GENERAL INFO

Title: 000236369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O3
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: -1036.50491106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0354 2.0390 1.0247 2.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6919 -129.9366 -138.4138 1.6903 4.5047 -1.6599

JOB |

Energies

Energy Value Units
SCF Done: -1036.50498865 Eh
Zero-point correction 0.351054 Eh
Thermal correction to Energy 0.371981 Eh
Thermal correction to Enthalpy 0.372925 Eh
Thermal correction to Gibbs Free Energy 0.301098 Eh
Sum of electronic and zero-point Energies -1036.153934 Eh
Sum of electronic and thermal Energies -1036.133007 Eh
Sum of electronic and thermal Enthalpies -1036.132063 Eh
Sum of electronic and thermal Free Energies -1036.203891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0259 1.8885 1.2889 2.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2354 -129.5117 -138.9616 1.8363 2.7024 -0.5903

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