GENERAL INFO

Title: 000155587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1262.93584311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7097 -1.4819 2.2117 3.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6729 -174.2656 -154.3459 -14.0916 2.6270 3.3846

JOB |

Energies

Energy Value Units
SCF Done: -1262.93588327 Eh
Zero-point correction 0.371614 Eh
Thermal correction to Energy 0.396498 Eh
Thermal correction to Enthalpy 0.397442 Eh
Thermal correction to Gibbs Free Energy 0.314841 Eh
Sum of electronic and zero-point Energies -1262.564270 Eh
Sum of electronic and thermal Energies -1262.539385 Eh
Sum of electronic and thermal Enthalpies -1262.538441 Eh
Sum of electronic and thermal Free Energies -1262.621042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8327 1.1091 2.3281 3.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5761 -170.4528 -155.1306 -17.4204 -4.1700 -4.6927

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