GENERAL INFO

Title: 000290541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O4
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: -1074.78142972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1926 -0.4136 -0.7991 0.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2002 -138.0511 -142.0048 5.3274 2.2177 -2.5090

JOB |

Energies

Energy Value Units
SCF Done: -1074.78141440 Eh
Zero-point correction 0.373140 Eh
Thermal correction to Energy 0.395445 Eh
Thermal correction to Enthalpy 0.396390 Eh
Thermal correction to Gibbs Free Energy 0.317933 Eh
Sum of electronic and zero-point Energies -1074.408275 Eh
Sum of electronic and thermal Energies -1074.385969 Eh
Sum of electronic and thermal Enthalpies -1074.385025 Eh
Sum of electronic and thermal Free Energies -1074.463482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1996 0.4429 0.7814 0.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1245 -138.3657 -141.8013 -5.3628 -1.9611 -2.7512

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