GENERAL INFO

Title: 000239802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O4
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: -1110.48519143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4419 -2.2418 1.7715 3.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7665 -138.8081 -142.7979 3.9596 6.1509 8.0898

JOB |

Energies

Energy Value Units
SCF Done: -1110.48525357 Eh
Zero-point correction 0.334049 Eh
Thermal correction to Energy 0.356009 Eh
Thermal correction to Enthalpy 0.356953 Eh
Thermal correction to Gibbs Free Energy 0.282129 Eh
Sum of electronic and zero-point Energies -1110.151205 Eh
Sum of electronic and thermal Energies -1110.129245 Eh
Sum of electronic and thermal Enthalpies -1110.128301 Eh
Sum of electronic and thermal Free Energies -1110.203124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5468 -1.3927 2.4308 3.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9331 -134.2378 -147.5087 4.7580 5.5052 4.4453

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