GENERAL INFO

Title: 000154829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -845.756629874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7735 3.9310 -0.2764 4.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5272 -123.8986 -125.4815 -2.0978 -1.1676 0.3741

JOB |

Energies

Energy Value Units
SCF Done: -845.756558219 Eh
Zero-point correction 0.295117 Eh
Thermal correction to Energy 0.311201 Eh
Thermal correction to Enthalpy 0.312146 Eh
Thermal correction to Gibbs Free Energy 0.251986 Eh
Sum of electronic and zero-point Energies -845.461441 Eh
Sum of electronic and thermal Energies -845.445357 Eh
Sum of electronic and thermal Enthalpies -845.444413 Eh
Sum of electronic and thermal Free Energies -845.504572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9869 3.8136 -0.4336 4.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3350 -123.4148 -125.5351 -3.9096 -0.8703 0.4231

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