GENERAL INFO

Title: 000228890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O2
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: -958.969693432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5421 1.7601 1.0288 2.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5283 -129.8383 -127.7972 -1.9955 4.5915 4.2392

JOB |

Energies

Energy Value Units
SCF Done: -958.969651160 Eh
Zero-point correction 0.303439 Eh
Thermal correction to Energy 0.322379 Eh
Thermal correction to Enthalpy 0.323323 Eh
Thermal correction to Gibbs Free Energy 0.253212 Eh
Sum of electronic and zero-point Energies -958.666212 Eh
Sum of electronic and thermal Energies -958.647272 Eh
Sum of electronic and thermal Enthalpies -958.646328 Eh
Sum of electronic and thermal Free Energies -958.716439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4928 1.8865 -0.8051 2.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2917 -129.1156 -128.9513 0.7651 4.3165 -4.5239

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