GENERAL INFO

Title: 000153832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98031
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: -845.811742399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1561 0.2290 1.5614 1.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9898 -106.1400 -127.6764 2.7613 0.2846 3.2444

JOB |

Energies

Energy Value Units
SCF Done: -845.811739203 Eh
Zero-point correction 0.294729 Eh
Thermal correction to Energy 0.311311 Eh
Thermal correction to Enthalpy 0.312256 Eh
Thermal correction to Gibbs Free Energy 0.251283 Eh
Sum of electronic and zero-point Energies -845.517010 Eh
Sum of electronic and thermal Energies -845.500428 Eh
Sum of electronic and thermal Enthalpies -845.499484 Eh
Sum of electronic and thermal Free Energies -845.560457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1744 -0.1874 1.5532 1.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0261 -106.3579 -127.5856 2.6980 -0.0521 -3.7490

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