GENERAL INFO

Title: 000182148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1186.79314095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3302 0.5178 1.5553 2.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9411 -140.0908 -151.8570 -13.7042 -9.9672 -10.6240

JOB |

Energies

Energy Value Units
SCF Done: -1186.79313132 Eh
Zero-point correction 0.361011 Eh
Thermal correction to Energy 0.383694 Eh
Thermal correction to Enthalpy 0.384639 Eh
Thermal correction to Gibbs Free Energy 0.308009 Eh
Sum of electronic and zero-point Energies -1186.432121 Eh
Sum of electronic and thermal Energies -1186.409437 Eh
Sum of electronic and thermal Enthalpies -1186.408493 Eh
Sum of electronic and thermal Free Energies -1186.485123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4172 -0.0842 1.5069 2.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8643 -139.0332 -156.8046 -9.5275 -9.9200 -9.5866

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