GENERAL INFO

Title: 000099635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63410
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: -885.072433375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0955 0.3913 -1.5951 1.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2976 -113.8904 -133.1224 1.6378 -6.3168 3.5811

JOB |

Energies

Energy Value Units
SCF Done: -885.072472153 Eh
Zero-point correction 0.323330 Eh
Thermal correction to Energy 0.341737 Eh
Thermal correction to Enthalpy 0.342681 Eh
Thermal correction to Gibbs Free Energy 0.277565 Eh
Sum of electronic and zero-point Energies -884.749142 Eh
Sum of electronic and thermal Energies -884.730735 Eh
Sum of electronic and thermal Enthalpies -884.729791 Eh
Sum of electronic and thermal Free Energies -884.794907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0763 -0.3545 1.6045 1.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1490 -113.6136 -133.5178 -1.4095 6.0249 2.9117

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