GENERAL INFO

Title: 000010654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 4
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: -1148.57688562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4807 -0.0009 -0.0001 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8175 -163.1690 -138.7986 -0.0079 -0.0004 2.2401

JOB |

Energies

Energy Value Units
SCF Done: -1148.57687946 Eh
Zero-point correction 0.340106 Eh
Thermal correction to Energy 0.362961 Eh
Thermal correction to Enthalpy 0.363905 Eh
Thermal correction to Gibbs Free Energy 0.280578 Eh
Sum of electronic and zero-point Energies -1148.236773 Eh
Sum of electronic and thermal Energies -1148.213919 Eh
Sum of electronic and thermal Enthalpies -1148.212975 Eh
Sum of electronic and thermal Free Energies -1148.296301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4808 0.0003 0.0000 3.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8385 -163.0663 -138.9011 -0.0023 0.0006 -2.7393

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