GENERAL INFO

Title: 000054291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -997.998616073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8050 2.0947 -0.6418 3.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0794 -123.0595 -149.6363 -11.4685 5.3221 0.3028

JOB |

Energies

Energy Value Units
SCF Done: -997.998608986 Eh
Zero-point correction 0.321751 Eh
Thermal correction to Energy 0.339129 Eh
Thermal correction to Enthalpy 0.340073 Eh
Thermal correction to Gibbs Free Energy 0.277274 Eh
Sum of electronic and zero-point Energies -997.676858 Eh
Sum of electronic and thermal Energies -997.659480 Eh
Sum of electronic and thermal Enthalpies -997.658536 Eh
Sum of electronic and thermal Free Energies -997.721335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7720 -2.1393 -0.6372 3.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1677 -123.5331 -149.6357 -11.7699 -5.2082 -0.4789

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