GENERAL INFO

Title: 000267721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O3
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: -1074.59451378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0559 3.0374 -2.3429 4.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8931 -144.1933 -129.2703 -1.6401 -6.6346 -11.3944

JOB |

Energies

Energy Value Units
SCF Done: -1074.59446557 Eh
Zero-point correction 0.358032 Eh
Thermal correction to Energy 0.380355 Eh
Thermal correction to Enthalpy 0.381300 Eh
Thermal correction to Gibbs Free Energy 0.302947 Eh
Sum of electronic and zero-point Energies -1074.236434 Eh
Sum of electronic and thermal Energies -1074.214110 Eh
Sum of electronic and thermal Enthalpies -1074.213166 Eh
Sum of electronic and thermal Free Energies -1074.291518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6998 0.5228 2.2312 4.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1417 -142.9834 -129.8875 1.3873 -13.5190 2.2309

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