GENERAL INFO

Title: 000287587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O4
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: -1112.90602426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7025 -2.0395 -0.8752 2.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6468 -135.2802 -150.2834 6.3628 0.6017 -2.2880

JOB |

Energies

Energy Value Units
SCF Done: -1112.90597115 Eh
Zero-point correction 0.375369 Eh
Thermal correction to Energy 0.399964 Eh
Thermal correction to Enthalpy 0.400909 Eh
Thermal correction to Gibbs Free Energy 0.319010 Eh
Sum of electronic and zero-point Energies -1112.530602 Eh
Sum of electronic and thermal Energies -1112.506007 Eh
Sum of electronic and thermal Enthalpies -1112.505063 Eh
Sum of electronic and thermal Free Energies -1112.586961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6394 -2.1946 0.4381 2.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0014 -136.3064 -148.8985 -5.8371 0.1209 4.5697

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