GENERAL INFO

Title: 000050251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 4
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: -1109.31596523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5793 -0.7196 1.1774 1.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6273 -129.0649 -142.1953 8.2619 2.0075 -0.4477

JOB |

Energies

Energy Value Units
SCF Done: -1109.31597342 Eh
Zero-point correction 0.311567 Eh
Thermal correction to Energy 0.332897 Eh
Thermal correction to Enthalpy 0.333841 Eh
Thermal correction to Gibbs Free Energy 0.261618 Eh
Sum of electronic and zero-point Energies -1109.004407 Eh
Sum of electronic and thermal Energies -1108.983076 Eh
Sum of electronic and thermal Enthalpies -1108.982132 Eh
Sum of electronic and thermal Free Energies -1109.054355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6510 0.7806 -1.0983 1.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1631 -129.6517 -142.0472 -8.0312 -3.1578 0.6913

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