GENERAL INFO

Title: 000287651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184715
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: -1036.57461002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1048 1.2947 -0.2208 1.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2167 -144.9476 -140.3108 -15.9891 0.9898 -0.0352

JOB |

Energies

Energy Value Units
SCF Done: -1036.57451439 Eh
Zero-point correction 0.353440 Eh
Thermal correction to Energy 0.374526 Eh
Thermal correction to Enthalpy 0.375470 Eh
Thermal correction to Gibbs Free Energy 0.302950 Eh
Sum of electronic and zero-point Energies -1036.221075 Eh
Sum of electronic and thermal Energies -1036.199988 Eh
Sum of electronic and thermal Enthalpies -1036.199044 Eh
Sum of electronic and thermal Free Energies -1036.271564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0188 -1.3724 0.1624 1.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8702 -146.9669 -140.3058 13.9904 -0.7712 -0.3390

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