GENERAL INFO

Title: 000156201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 6
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: -1261.93579688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3351 0.4531 3.0847 4.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6041 -149.5706 -153.6561 14.2318 15.9288 -13.8709

JOB |

Energies

Energy Value Units
SCF Done: -1261.93578506 Eh
Zero-point correction 0.366314 Eh
Thermal correction to Energy 0.390064 Eh
Thermal correction to Enthalpy 0.391008 Eh
Thermal correction to Gibbs Free Energy 0.313008 Eh
Sum of electronic and zero-point Energies -1261.569471 Eh
Sum of electronic and thermal Energies -1261.545721 Eh
Sum of electronic and thermal Enthalpies -1261.544777 Eh
Sum of electronic and thermal Free Energies -1261.622777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1959 -0.6024 3.2041 4.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5555 -150.9003 -154.8440 14.0837 -15.5196 15.2326

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