GENERAL INFO

Title: 000089272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58215
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: -1149.99188740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3486 -0.1428 -1.1908 1.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5104 -151.3808 -140.8040 -5.3577 -4.7518 -5.4142

JOB |

Energies

Energy Value Units
SCF Done: -1149.99186597 Eh
Zero-point correction 0.376137 Eh
Thermal correction to Energy 0.400550 Eh
Thermal correction to Enthalpy 0.401494 Eh
Thermal correction to Gibbs Free Energy 0.316075 Eh
Sum of electronic and zero-point Energies -1149.615729 Eh
Sum of electronic and thermal Energies -1149.591316 Eh
Sum of electronic and thermal Enthalpies -1149.590372 Eh
Sum of electronic and thermal Free Energies -1149.675791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9232 1.0496 1.1421 1.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7263 -132.2281 -144.3578 7.6635 9.0988 0.2434

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