GENERAL INFO

Title: 000148988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 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: -920.778602519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7107 0.4862 0.0159 1.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6221 -109.1662 -142.7397 3.4351 -0.0990 -0.5832

JOB |

Energies

Energy Value Units
SCF Done: -920.778597390 Eh
Zero-point correction 0.287028 Eh
Thermal correction to Energy 0.303531 Eh
Thermal correction to Enthalpy 0.304475 Eh
Thermal correction to Gibbs Free Energy 0.242675 Eh
Sum of electronic and zero-point Energies -920.491569 Eh
Sum of electronic and thermal Energies -920.475067 Eh
Sum of electronic and thermal Enthalpies -920.474123 Eh
Sum of electronic and thermal Free Energies -920.535923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7083 0.4940 0.0247 1.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6017 -109.1536 -142.7486 3.3706 -0.0070 0.0694

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