GENERAL INFO

Title: 000276088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172989
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: -1154.56590333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2061 0.0037 -0.0007 0.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0081 -149.3848 -167.1201 0.0233 -0.0430 -5.2301

JOB |

Energies

Energy Value Units
SCF Done: -1154.56581648 Eh
Zero-point correction 0.449038 Eh
Thermal correction to Energy 0.476530 Eh
Thermal correction to Enthalpy 0.477474 Eh
Thermal correction to Gibbs Free Energy 0.387506 Eh
Sum of electronic and zero-point Energies -1154.116779 Eh
Sum of electronic and thermal Energies -1154.089286 Eh
Sum of electronic and thermal Enthalpies -1154.088342 Eh
Sum of electronic and thermal Free Energies -1154.178311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2061 0.0040 -0.0003 0.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1115 -147.9614 -168.5462 -0.0098 -0.0078 -0.2522

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