GENERAL INFO

Title: 000220578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20O4
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: -1301.99723105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4785 -1.0508 -2.9424 3.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1943 -153.3360 -173.6289 12.4083 0.3519 -1.0219

JOB |

Energies

Energy Value Units
SCF Done: -1301.99725979 Eh
Zero-point correction 0.384168 Eh
Thermal correction to Energy 0.410353 Eh
Thermal correction to Enthalpy 0.411297 Eh
Thermal correction to Gibbs Free Energy 0.326063 Eh
Sum of electronic and zero-point Energies -1301.613092 Eh
Sum of electronic and thermal Energies -1301.586907 Eh
Sum of electronic and thermal Enthalpies -1301.585962 Eh
Sum of electronic and thermal Free Energies -1301.671196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8664 -1.4258 2.6847 3.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3644 -162.3412 -172.9042 -8.0154 -2.7010 3.6496

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