GENERAL INFO

Title: 000226673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143821
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: -961.163453190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7997 1.5537 -2.0979 3.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0044 -138.7148 -140.3552 -7.9947 7.0191 3.8815

JOB |

Energies

Energy Value Units
SCF Done: -961.163401811 Eh
Zero-point correction 0.333898 Eh
Thermal correction to Energy 0.353455 Eh
Thermal correction to Enthalpy 0.354400 Eh
Thermal correction to Gibbs Free Energy 0.283002 Eh
Sum of electronic and zero-point Energies -960.829504 Eh
Sum of electronic and thermal Energies -960.809946 Eh
Sum of electronic and thermal Enthalpies -960.809002 Eh
Sum of electronic and thermal Free Energies -960.880400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8739 1.6628 1.9424 3.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8476 -138.6846 -139.4772 9.4928 6.1319 -3.7162

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