GENERAL INFO

Title: 000274102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O5
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: -1184.42452389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0344 0.3412 -1.7809 2.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4898 -134.5969 -160.5869 22.3632 7.3011 -13.3265

JOB |

Energies

Energy Value Units
SCF Done: -1184.42446397 Eh
Zero-point correction 0.317971 Eh
Thermal correction to Energy 0.337847 Eh
Thermal correction to Enthalpy 0.338791 Eh
Thermal correction to Gibbs Free Energy 0.270329 Eh
Sum of electronic and zero-point Energies -1184.106493 Eh
Sum of electronic and thermal Energies -1184.086617 Eh
Sum of electronic and thermal Enthalpies -1184.085673 Eh
Sum of electronic and thermal Free Energies -1184.154135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9138 -0.5403 1.7980 2.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0247 -145.7466 -159.9596 -21.1804 -3.6842 -14.8134

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