GENERAL INFO

Title: 000296699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O
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: -923.108462840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2334 1.2234 3.7081 3.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1186 -128.4650 -130.5434 12.2397 7.2319 3.4129

JOB |

Energies

Energy Value Units
SCF Done: -923.108499319 Eh
Zero-point correction 0.326784 Eh
Thermal correction to Energy 0.345839 Eh
Thermal correction to Enthalpy 0.346783 Eh
Thermal correction to Gibbs Free Energy 0.276760 Eh
Sum of electronic and zero-point Energies -922.781716 Eh
Sum of electronic and thermal Energies -922.762661 Eh
Sum of electronic and thermal Enthalpies -922.761716 Eh
Sum of electronic and thermal Free Energies -922.831740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6596 3.4304 1.7607 3.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1798 -130.8667 -133.7794 7.5615 -0.0894 1.6748

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