GENERAL INFO

Title: 000188150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 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: -1303.22184798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7354 -0.9556 1.5389 1.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0322 -145.4456 -179.5485 0.6451 -4.9383 -1.6249

JOB |

Energies

Energy Value Units
SCF Done: -1303.22187611 Eh
Zero-point correction 0.408475 Eh
Thermal correction to Energy 0.434240 Eh
Thermal correction to Enthalpy 0.435185 Eh
Thermal correction to Gibbs Free Energy 0.351664 Eh
Sum of electronic and zero-point Energies -1302.813401 Eh
Sum of electronic and thermal Energies -1302.787636 Eh
Sum of electronic and thermal Enthalpies -1302.786691 Eh
Sum of electronic and thermal Free Energies -1302.870212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7440 0.9323 1.5488 1.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4803 -145.7498 -179.3642 0.8009 6.2141 2.4738

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