GENERAL INFO

Title: 000271863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O4
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: -1109.30916115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1381 1.0419 -1.1979 1.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1036 -136.1825 -148.0619 -0.8378 2.4220 4.4932

JOB |

Energies

Energy Value Units
SCF Done: -1109.30915340 Eh
Zero-point correction 0.311445 Eh
Thermal correction to Energy 0.332831 Eh
Thermal correction to Enthalpy 0.333776 Eh
Thermal correction to Gibbs Free Energy 0.256747 Eh
Sum of electronic and zero-point Energies -1108.997709 Eh
Sum of electronic and thermal Energies -1108.976322 Eh
Sum of electronic and thermal Enthalpies -1108.975378 Eh
Sum of electronic and thermal Free Energies -1109.052406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1445 0.3023 1.5540 1.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8601 -135.2797 -148.8564 -0.7009 2.5180 2.7927

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