GENERAL INFO

Title: 000280666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176473
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: -1038.45592928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1804 0.0045 3.1676 3.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1098 -143.0516 -157.4711 2.9883 3.0205 5.5138

JOB |

Energies

Energy Value Units
SCF Done: -1038.45597548 Eh
Zero-point correction 0.369454 Eh
Thermal correction to Energy 0.390096 Eh
Thermal correction to Enthalpy 0.391040 Eh
Thermal correction to Gibbs Free Energy 0.317715 Eh
Sum of electronic and zero-point Energies -1038.086522 Eh
Sum of electronic and thermal Energies -1038.065880 Eh
Sum of electronic and thermal Enthalpies -1038.064935 Eh
Sum of electronic and thermal Free Energies -1038.138260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2613 0.5694 -3.0842 3.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1464 -141.6869 -158.6974 -3.2967 3.1244 -2.7715

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