GENERAL INFO

Title: 000271862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20O5
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: -1453.22996320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8646 3.8690 -3.5575 7.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4664 -162.1497 -192.8143 -2.2666 -19.1673 13.0774

JOB |

Energies

Energy Value Units
SCF Done: -1453.22994466 Eh
Zero-point correction 0.399738 Eh
Thermal correction to Energy 0.427904 Eh
Thermal correction to Enthalpy 0.428848 Eh
Thermal correction to Gibbs Free Energy 0.335590 Eh
Sum of electronic and zero-point Energies -1452.830207 Eh
Sum of electronic and thermal Energies -1452.802041 Eh
Sum of electronic and thermal Enthalpies -1452.801097 Eh
Sum of electronic and thermal Free Energies -1452.894354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0259 2.5426 4.3856 7.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3658 -157.5510 -196.3045 8.3189 -17.8925 -1.7659

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