GENERAL INFO

Title: 000126938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 5
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: -1149.99359737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7582 5.8603 1.3922 7.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2811 -159.5686 -149.5519 12.2707 7.6015 -0.5762

JOB |

Energies

Energy Value Units
SCF Done: -1149.99359032 Eh
Zero-point correction 0.375602 Eh
Thermal correction to Energy 0.399217 Eh
Thermal correction to Enthalpy 0.400161 Eh
Thermal correction to Gibbs Free Energy 0.324429 Eh
Sum of electronic and zero-point Energies -1149.617989 Eh
Sum of electronic and thermal Energies -1149.594374 Eh
Sum of electronic and thermal Enthalpies -1149.593430 Eh
Sum of electronic and thermal Free Energies -1149.669162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6665 -5.9831 -1.0797 7.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9265 -160.8697 -149.1478 -11.7669 -8.0848 -0.4215

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