GENERAL INFO

Title: 000014691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 1
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: -885.038429108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2342 -1.7076 0.7275 2.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0090 -118.7421 -128.9358 -6.2528 2.6892 1.8116

JOB |

Energies

Energy Value Units
SCF Done: -885.038412582 Eh
Zero-point correction 0.321954 Eh
Thermal correction to Energy 0.340740 Eh
Thermal correction to Enthalpy 0.341684 Eh
Thermal correction to Gibbs Free Energy 0.273021 Eh
Sum of electronic and zero-point Energies -884.716458 Eh
Sum of electronic and thermal Energies -884.697673 Eh
Sum of electronic and thermal Enthalpies -884.696729 Eh
Sum of electronic and thermal Free Energies -884.765391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2905 1.6739 0.7081 2.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7995 -119.0155 -128.9451 -5.8634 -2.4870 -2.0809

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