GENERAL INFO

Title: 000044316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28821
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: -885.082024823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1732 -0.2637 1.7680 1.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6796 -111.9464 -136.3704 1.2669 6.1981 -2.1578

JOB |

Energies

Energy Value Units
SCF Done: -885.082004603 Eh
Zero-point correction 0.323991 Eh
Thermal correction to Energy 0.342314 Eh
Thermal correction to Enthalpy 0.343258 Eh
Thermal correction to Gibbs Free Energy 0.277554 Eh
Sum of electronic and zero-point Energies -884.758014 Eh
Sum of electronic and thermal Energies -884.739690 Eh
Sum of electronic and thermal Enthalpies -884.738746 Eh
Sum of electronic and thermal Free Energies -884.804451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1614 0.2889 1.7652 1.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6551 -111.9249 -136.5744 1.1587 -6.0887 1.5414

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