GENERAL INFO

Title: 000264427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163010
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: -1038.50468840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6249 -0.7131 -2.9350 3.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9050 -149.9768 -144.5733 4.6071 -7.9647 1.4611

JOB |

Energies

Energy Value Units
SCF Done: -1038.50465666 Eh
Zero-point correction 0.368108 Eh
Thermal correction to Energy 0.388895 Eh
Thermal correction to Enthalpy 0.389839 Eh
Thermal correction to Gibbs Free Energy 0.315632 Eh
Sum of electronic and zero-point Energies -1038.136549 Eh
Sum of electronic and thermal Energies -1038.115761 Eh
Sum of electronic and thermal Enthalpies -1038.114817 Eh
Sum of electronic and thermal Free Energies -1038.189025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1001 -0.6958 -2.6204 3.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9911 -145.3116 -147.2487 -6.5921 -5.7419 6.8353

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