GENERAL INFO

Title: 000044350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1074.21061806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0367 -3.7381 -0.1886 4.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2776 -148.9494 -163.7603 -16.4405 -0.0960 -0.3560

JOB |

Energies

Energy Value Units
SCF Done: -1074.21060778 Eh
Zero-point correction 0.333510 Eh
Thermal correction to Energy 0.353145 Eh
Thermal correction to Enthalpy 0.354089 Eh
Thermal correction to Gibbs Free Energy 0.285581 Eh
Sum of electronic and zero-point Energies -1073.877098 Eh
Sum of electronic and thermal Energies -1073.857463 Eh
Sum of electronic and thermal Enthalpies -1073.856519 Eh
Sum of electronic and thermal Free Energies -1073.925027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0167 -3.7589 -0.0040 4.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2661 -148.5966 -163.7213 16.2040 -0.0420 0.4301

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