GENERAL INFO

Title: 000152757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98555
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: -845.835669242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3592 1.0815 0.1840 1.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8461 -96.9071 -129.8264 0.0650 -0.7333 2.9982

JOB |

Energies

Energy Value Units
SCF Done: -845.835648227 Eh
Zero-point correction 0.297023 Eh
Thermal correction to Energy 0.313518 Eh
Thermal correction to Enthalpy 0.314462 Eh
Thermal correction to Gibbs Free Energy 0.253398 Eh
Sum of electronic and zero-point Energies -845.538626 Eh
Sum of electronic and thermal Energies -845.522130 Eh
Sum of electronic and thermal Enthalpies -845.521186 Eh
Sum of electronic and thermal Free Energies -845.582251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4039 1.0771 0.0960 1.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7219 -96.6599 -130.1201 -0.7721 -0.6071 0.2570

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