GENERAL INFO

Title: 000263341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O3
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: -1035.37973601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4335 -2.8966 2.6305 4.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2290 -133.2810 -128.1467 -2.0138 -2.2669 7.2501

JOB |

Energies

Energy Value Units
SCF Done: -1035.37964650 Eh
Zero-point correction 0.328368 Eh
Thermal correction to Energy 0.350471 Eh
Thermal correction to Enthalpy 0.351415 Eh
Thermal correction to Gibbs Free Energy 0.275583 Eh
Sum of electronic and zero-point Energies -1035.051279 Eh
Sum of electronic and thermal Energies -1035.029175 Eh
Sum of electronic and thermal Enthalpies -1035.028231 Eh
Sum of electronic and thermal Free Energies -1035.104064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3387 -0.2986 3.9348 4.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3493 -124.0004 -138.7323 -2.5233 0.1425 0.1122

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