GENERAL INFO

Title: 000264480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20O
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: -1038.50157569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8185 -0.4903 2.5646 2.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4180 -137.8183 -146.5853 7.9332 2.8887 2.1608

JOB |

Energies

Energy Value Units
SCF Done: -1038.50149004 Eh
Zero-point correction 0.368382 Eh
Thermal correction to Energy 0.389760 Eh
Thermal correction to Enthalpy 0.390704 Eh
Thermal correction to Gibbs Free Energy 0.315407 Eh
Sum of electronic and zero-point Energies -1038.133108 Eh
Sum of electronic and thermal Energies -1038.111730 Eh
Sum of electronic and thermal Enthalpies -1038.110786 Eh
Sum of electronic and thermal Free Energies -1038.186083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0129 0.3584 -2.5165 2.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5308 -133.7481 -146.1499 -5.5667 -2.6135 3.4722

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