GENERAL INFO

Title: 000277509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20O
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: -1000.45897557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.9139 -0.4004 0.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9801 -137.8338 -148.8868 0.0236 -0.0333 9.3587

JOB |

Energies

Energy Value Units
SCF Done: -1000.45900114 Eh
Zero-point correction 0.364984 Eh
Thermal correction to Energy 0.384730 Eh
Thermal correction to Enthalpy 0.385674 Eh
Thermal correction to Gibbs Free Energy 0.317034 Eh
Sum of electronic and zero-point Energies -1000.094017 Eh
Sum of electronic and thermal Energies -1000.074272 Eh
Sum of electronic and thermal Enthalpies -1000.073327 Eh
Sum of electronic and thermal Free Energies -1000.141967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9988 0.0129 0.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9781 -132.9419 -154.0397 0.0001 -0.0003 2.0637

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