GENERAL INFO

Title: 000189381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -843.467268791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0396 1.1410 -0.0002 2.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4265 -94.9799 -129.5236 7.5010 -0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -843.467269678 Eh
Zero-point correction 0.252847 Eh
Thermal correction to Energy 0.267333 Eh
Thermal correction to Enthalpy 0.268277 Eh
Thermal correction to Gibbs Free Energy 0.212065 Eh
Sum of electronic and zero-point Energies -843.214423 Eh
Sum of electronic and thermal Energies -843.199936 Eh
Sum of electronic and thermal Enthalpies -843.198992 Eh
Sum of electronic and thermal Free Energies -843.255205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0476 1.1265 0.0002 2.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3193 -95.1793 -129.5236 -7.4408 -0.0006 0.0000

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