GENERAL INFO

Title: 000183203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 O 1
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: -1000.46433774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8195 2.3461 -2.2863 3.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4056 -130.9448 -157.6243 -12.0199 10.2158 3.6202

JOB |

Energies

Energy Value Units
SCF Done: -1000.46443750 Eh
Zero-point correction 0.365847 Eh
Thermal correction to Energy 0.385252 Eh
Thermal correction to Enthalpy 0.386196 Eh
Thermal correction to Gibbs Free Energy 0.316897 Eh
Sum of electronic and zero-point Energies -1000.098590 Eh
Sum of electronic and thermal Energies -1000.079185 Eh
Sum of electronic and thermal Enthalpies -1000.078241 Eh
Sum of electronic and thermal Free Energies -1000.147540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7816 -2.7174 1.8460 3.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0786 -132.8509 -155.3431 13.2386 -8.0250 7.8285

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