GENERAL INFO

Title: 000180982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 O 4
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: -1266.26175199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9251 -0.1239 0.4698 1.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8692 -156.2593 -167.0616 -12.0464 9.7226 -6.4353

JOB |

Energies

Energy Value Units
SCF Done: -1266.26168893 Eh
Zero-point correction 0.422678 Eh
Thermal correction to Energy 0.448483 Eh
Thermal correction to Enthalpy 0.449427 Eh
Thermal correction to Gibbs Free Energy 0.362704 Eh
Sum of electronic and zero-point Energies -1265.839011 Eh
Sum of electronic and thermal Energies -1265.813206 Eh
Sum of electronic and thermal Enthalpies -1265.812262 Eh
Sum of electronic and thermal Free Energies -1265.898985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6094 -1.1302 0.2799 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3476 -165.8507 -166.2927 -5.8112 11.9259 -0.7124

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