GENERAL INFO

Title: 000290973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182251
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: -1036.52314655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1800 -1.0603 0.1002 2.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8480 -141.8699 -130.0382 -14.2771 -8.5107 -2.5108

JOB |

Energies

Energy Value Units
SCF Done: -1036.52313857 Eh
Zero-point correction 0.351791 Eh
Thermal correction to Energy 0.373314 Eh
Thermal correction to Enthalpy 0.374258 Eh
Thermal correction to Gibbs Free Energy 0.299967 Eh
Sum of electronic and zero-point Energies -1036.171347 Eh
Sum of electronic and thermal Energies -1036.149825 Eh
Sum of electronic and thermal Enthalpies -1036.148880 Eh
Sum of electronic and thermal Free Energies -1036.223171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1143 1.1794 -0.1551 2.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0031 -143.9468 -130.0111 13.6086 6.5348 -2.0110

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