GENERAL INFO

Title: 000264497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20O
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: -1152.68140064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6359 1.3766 3.2920 3.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2009 -158.9886 -158.7546 10.0938 -8.1922 -3.4990

JOB |

Energies

Energy Value Units
SCF Done: -1152.68138914 Eh
Zero-point correction 0.387474 Eh
Thermal correction to Energy 0.409809 Eh
Thermal correction to Enthalpy 0.410753 Eh
Thermal correction to Gibbs Free Energy 0.333248 Eh
Sum of electronic and zero-point Energies -1152.293915 Eh
Sum of electronic and thermal Energies -1152.271580 Eh
Sum of electronic and thermal Enthalpies -1152.270636 Eh
Sum of electronic and thermal Free Energies -1152.348141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0452 -0.3451 -2.9727 3.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3135 -157.7325 -158.8302 9.2759 5.8564 8.2125

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