GENERAL INFO

Title: 000133806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 11
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: -1637.70832983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0624 -0.3983 -0.5693 0.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4549 -192.7737 -199.1094 -5.9931 -11.6864 -9.0229

JOB |

Energies

Energy Value Units
SCF Done: -1637.70835624 Eh
Zero-point correction 0.384885 Eh
Thermal correction to Energy 0.414081 Eh
Thermal correction to Enthalpy 0.415025 Eh
Thermal correction to Gibbs Free Energy 0.324354 Eh
Sum of electronic and zero-point Energies -1637.323471 Eh
Sum of electronic and thermal Energies -1637.294275 Eh
Sum of electronic and thermal Enthalpies -1637.293331 Eh
Sum of electronic and thermal Free Energies -1637.384002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0681 -0.6561 0.2271 0.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2597 -203.7487 -188.4058 10.8433 -5.5920 5.9276

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