GENERAL INFO

Title: 000124599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 3
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: -1073.40955302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8074 -1.8014 -0.4076 2.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6571 -140.5832 -142.4765 1.1514 -4.1628 5.7795

JOB |

Energies

Energy Value Units
SCF Done: -1073.40960276 Eh
Zero-point correction 0.336101 Eh
Thermal correction to Energy 0.357106 Eh
Thermal correction to Enthalpy 0.358050 Eh
Thermal correction to Gibbs Free Energy 0.286262 Eh
Sum of electronic and zero-point Energies -1073.073502 Eh
Sum of electronic and thermal Energies -1073.052497 Eh
Sum of electronic and thermal Enthalpies -1073.051553 Eh
Sum of electronic and thermal Free Energies -1073.123340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6925 1.7894 0.6188 2.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1562 -141.7790 -140.7728 -2.4409 4.5597 5.5060

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