GENERAL INFO

Title: 000271902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O4
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: -1154.51439220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3984 -0.7939 -1.8662 2.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7660 -147.6808 -156.2048 5.1391 -10.2656 -3.2654

JOB |

Energies

Energy Value Units
SCF Done: -1154.51434022 Eh
Zero-point correction 0.448485 Eh
Thermal correction to Energy 0.476013 Eh
Thermal correction to Enthalpy 0.476957 Eh
Thermal correction to Gibbs Free Energy 0.386639 Eh
Sum of electronic and zero-point Energies -1154.065856 Eh
Sum of electronic and thermal Energies -1154.038327 Eh
Sum of electronic and thermal Enthalpies -1154.037383 Eh
Sum of electronic and thermal Free Energies -1154.127701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3548 0.8301 -1.8592 2.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6333 -148.8432 -156.9003 3.1174 9.4882 1.3299

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