GENERAL INFO

Title: 000295526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O5
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: -1224.88659374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8288 1.0517 -2.1503 3.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8592 -154.3958 -162.6291 6.3167 -9.9662 17.5608

JOB |

Energies

Energy Value Units
SCF Done: -1224.88661608 Eh
Zero-point correction 0.366138 Eh
Thermal correction to Energy 0.390341 Eh
Thermal correction to Enthalpy 0.391285 Eh
Thermal correction to Gibbs Free Energy 0.312422 Eh
Sum of electronic and zero-point Energies -1224.520478 Eh
Sum of electronic and thermal Energies -1224.496275 Eh
Sum of electronic and thermal Enthalpies -1224.495331 Eh
Sum of electronic and thermal Free Energies -1224.574194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7659 1.0624 -2.1968 3.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4254 -153.5838 -162.7781 7.0811 -10.6845 17.0498

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