GENERAL INFO

Title: 000231143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16O5
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: -1222.51234339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9565 -1.7849 -2.5141 4.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8858 -160.9312 -144.1776 -1.7113 -16.2543 -6.3923

JOB |

Energies

Energy Value Units
SCF Done: -1222.51233876 Eh
Zero-point correction 0.320899 Eh
Thermal correction to Energy 0.344140 Eh
Thermal correction to Enthalpy 0.345084 Eh
Thermal correction to Gibbs Free Energy 0.263351 Eh
Sum of electronic and zero-point Energies -1222.191440 Eh
Sum of electronic and thermal Energies -1222.168199 Eh
Sum of electronic and thermal Enthalpies -1222.167255 Eh
Sum of electronic and thermal Free Energies -1222.248988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1705 1.0339 2.6696 4.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2791 -144.2449 -161.1560 -11.8215 -8.1075 4.2475

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