GENERAL INFO

Title: 000235616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O2
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: -998.253737066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0983 0.2283 0.6186 0.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5051 -136.1174 -137.0689 -0.8376 0.6981 -0.7900

JOB |

Energies

Energy Value Units
SCF Done: -998.253775202 Eh
Zero-point correction 0.333150 Eh
Thermal correction to Energy 0.353147 Eh
Thermal correction to Enthalpy 0.354091 Eh
Thermal correction to Gibbs Free Energy 0.284692 Eh
Sum of electronic and zero-point Energies -997.920625 Eh
Sum of electronic and thermal Energies -997.900629 Eh
Sum of electronic and thermal Enthalpies -997.899684 Eh
Sum of electronic and thermal Free Energies -997.969083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1133 -0.1667 -0.6356 0.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4617 -136.0090 -137.2847 -0.0297 -0.7909 -0.5928

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