GENERAL INFO

Title: 000178719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104415
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: -846.912384442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5443 -3.6366 -1.5118 3.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9531 -124.6054 -123.3127 -6.2838 -0.2486 -4.1761

JOB |

Energies

Energy Value Units
SCF Done: -846.912398907 Eh
Zero-point correction 0.317877 Eh
Thermal correction to Energy 0.333891 Eh
Thermal correction to Enthalpy 0.334835 Eh
Thermal correction to Gibbs Free Energy 0.274627 Eh
Sum of electronic and zero-point Energies -846.594522 Eh
Sum of electronic and thermal Energies -846.578508 Eh
Sum of electronic and thermal Enthalpies -846.577564 Eh
Sum of electronic and thermal Free Energies -846.637772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5946 -3.6527 -1.4530 3.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7769 -125.0574 -123.1089 -6.0796 -0.1009 -4.1059

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