GENERAL INFO

Title: 000298641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18O
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: -961.171531405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3731 -0.9414 2.2325 2.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7802 -118.5199 -147.8816 -5.8948 4.1262 2.0653

JOB |

Energies

Energy Value Units
SCF Done: -961.171474477 Eh
Zero-point correction 0.332929 Eh
Thermal correction to Energy 0.352984 Eh
Thermal correction to Enthalpy 0.353928 Eh
Thermal correction to Gibbs Free Energy 0.282449 Eh
Sum of electronic and zero-point Energies -960.838545 Eh
Sum of electronic and thermal Energies -960.818490 Eh
Sum of electronic and thermal Enthalpies -960.817546 Eh
Sum of electronic and thermal Free Energies -960.889025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4857 -0.6162 -2.3228 2.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2112 -119.9302 -148.1223 5.7350 4.6650 0.6251

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