GENERAL INFO

Title: 000231699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O4
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: -1148.58059497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1320 -1.2112 -2.9292 3.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2592 -139.1022 -146.0972 -1.6397 -7.8486 -5.4711

JOB |

Energies

Energy Value Units
SCF Done: -1148.58060189 Eh
Zero-point correction 0.339037 Eh
Thermal correction to Energy 0.361376 Eh
Thermal correction to Enthalpy 0.362320 Eh
Thermal correction to Gibbs Free Energy 0.282392 Eh
Sum of electronic and zero-point Energies -1148.241565 Eh
Sum of electronic and thermal Energies -1148.219226 Eh
Sum of electronic and thermal Enthalpies -1148.218282 Eh
Sum of electronic and thermal Free Energies -1148.298209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3617 -0.8807 2.9486 3.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8583 -138.1397 -145.8691 1.8768 -8.4689 3.7949

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