GENERAL INFO

Title: 000261368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O5
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: -1186.84449961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6257 1.7761 -2.4315 3.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8679 -156.9750 -147.4844 -13.8415 19.4372 2.5325

JOB |

Energies

Energy Value Units
SCF Done: -1186.84453902 Eh
Zero-point correction 0.358309 Eh
Thermal correction to Energy 0.383180 Eh
Thermal correction to Enthalpy 0.384124 Eh
Thermal correction to Gibbs Free Energy 0.300422 Eh
Sum of electronic and zero-point Energies -1186.486230 Eh
Sum of electronic and thermal Energies -1186.461359 Eh
Sum of electronic and thermal Enthalpies -1186.460415 Eh
Sum of electronic and thermal Free Energies -1186.544117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7288 2.6020 -1.3980 3.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5851 -155.2310 -147.6459 -23.2065 10.7364 -2.4488

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