GENERAL INFO

Title: 000264405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O
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: -885.068660542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3487 1.9180 -2.1259 3.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1488 -126.7672 -123.3683 2.1595 -3.4352 -2.3925

JOB |

Energies

Energy Value Units
SCF Done: -885.068687755 Eh
Zero-point correction 0.322625 Eh
Thermal correction to Energy 0.341279 Eh
Thermal correction to Enthalpy 0.342223 Eh
Thermal correction to Gibbs Free Energy 0.274020 Eh
Sum of electronic and zero-point Energies -884.746063 Eh
Sum of electronic and thermal Energies -884.727409 Eh
Sum of electronic and thermal Enthalpies -884.726464 Eh
Sum of electronic and thermal Free Energies -884.794668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2977 2.6955 1.0836 3.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9084 -123.8241 -126.4930 -3.4440 -1.4045 2.3120

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