GENERAL INFO

Title: 000264426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163051
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: -1038.50517596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1900 1.1917 3.4146 3.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3677 -135.9445 -147.7375 11.0458 -4.8856 -0.6682

JOB |

Energies

Energy Value Units
SCF Done: -1038.50513951 Eh
Zero-point correction 0.368200 Eh
Thermal correction to Energy 0.389842 Eh
Thermal correction to Enthalpy 0.390786 Eh
Thermal correction to Gibbs Free Energy 0.313930 Eh
Sum of electronic and zero-point Energies -1038.136939 Eh
Sum of electronic and thermal Energies -1038.115298 Eh
Sum of electronic and thermal Enthalpies -1038.114353 Eh
Sum of electronic and thermal Free Energies -1038.191209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5141 1.7427 -3.1333 3.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6978 -131.3284 -147.9075 -7.7899 -5.8266 3.8635

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