GENERAL INFO

Title: 000171007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -847.008655905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2796 -1.4356 -0.2196 1.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7869 -106.7585 -119.0393 4.4496 2.2084 -2.0569

JOB |

Energies

Energy Value Units
SCF Done: -847.008689322 Eh
Zero-point correction 0.316874 Eh
Thermal correction to Energy 0.333869 Eh
Thermal correction to Enthalpy 0.334813 Eh
Thermal correction to Gibbs Free Energy 0.269840 Eh
Sum of electronic and zero-point Energies -846.691815 Eh
Sum of electronic and thermal Energies -846.674820 Eh
Sum of electronic and thermal Enthalpies -846.673876 Eh
Sum of electronic and thermal Free Energies -846.738849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2331 1.3642 -0.5203 1.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5020 -106.7965 -119.3275 4.2881 -3.1120 -0.5793

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