GENERAL INFO

Title: 000108482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1263.99370910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0106 -2.1135 -0.2332 2.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6575 -184.3830 -165.2638 -1.6322 10.4991 -2.4435

JOB |

Energies

Energy Value Units
SCF Done: -1263.99372786 Eh
Zero-point correction 0.390743 Eh
Thermal correction to Energy 0.417471 Eh
Thermal correction to Enthalpy 0.418415 Eh
Thermal correction to Gibbs Free Energy 0.327791 Eh
Sum of electronic and zero-point Energies -1263.602985 Eh
Sum of electronic and thermal Energies -1263.576257 Eh
Sum of electronic and thermal Enthalpies -1263.575313 Eh
Sum of electronic and thermal Free Energies -1263.665937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 2.1267 -0.0166 2.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5023 -184.9631 -165.1093 0.0137 -10.3436 -0.0206

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