GENERAL INFO

Title: 000262087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168725
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: -1186.85263092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7149 2.0614 1.8007 3.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6263 -152.4773 -155.8487 -4.1554 2.3435 -0.5575

JOB |

Energies

Energy Value Units
SCF Done: -1186.85257559 Eh
Zero-point correction 0.357149 Eh
Thermal correction to Energy 0.380636 Eh
Thermal correction to Enthalpy 0.381580 Eh
Thermal correction to Gibbs Free Energy 0.300755 Eh
Sum of electronic and zero-point Energies -1186.495427 Eh
Sum of electronic and thermal Energies -1186.471940 Eh
Sum of electronic and thermal Enthalpies -1186.470996 Eh
Sum of electronic and thermal Free Energies -1186.551821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6749 2.7330 -0.3946 3.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5297 -153.6232 -154.3485 1.6144 4.1564 1.4080

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