GENERAL INFO

Title: 000188172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 O 2
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: -999.473687333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7142 -4.1558 -2.0281 4.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5152 -142.3868 -133.2729 -3.5898 -0.8942 2.7486

JOB |

Energies

Energy Value Units
SCF Done: -999.473660883 Eh
Zero-point correction 0.354819 Eh
Thermal correction to Energy 0.375759 Eh
Thermal correction to Enthalpy 0.376703 Eh
Thermal correction to Gibbs Free Energy 0.304440 Eh
Sum of electronic and zero-point Energies -999.118842 Eh
Sum of electronic and thermal Energies -999.097902 Eh
Sum of electronic and thermal Enthalpies -999.096958 Eh
Sum of electronic and thermal Free Energies -999.169221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7720 -4.6016 -0.3521 4.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3635 -137.6082 -138.2264 3.2716 -1.1517 -6.2143

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