GENERAL INFO

Title: 000264424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163015
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: -1038.50234024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1141 -0.5446 -2.4360 3.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7877 -152.0000 -142.2053 5.6643 0.1845 0.4014

JOB |

Energies

Energy Value Units
SCF Done: -1038.50231746 Eh
Zero-point correction 0.368518 Eh
Thermal correction to Energy 0.390083 Eh
Thermal correction to Enthalpy 0.391027 Eh
Thermal correction to Gibbs Free Energy 0.315169 Eh
Sum of electronic and zero-point Energies -1038.133800 Eh
Sum of electronic and thermal Energies -1038.112234 Eh
Sum of electronic and thermal Enthalpies -1038.111290 Eh
Sum of electronic and thermal Free Energies -1038.187148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0607 2.4884 0.5999 3.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3838 -144.2955 -150.4654 -1.8667 2.9710 3.8866

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