GENERAL INFO

Title: 000246619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O3
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: -881.949213929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6625 2.2821 -3.8805 4.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0792 -112.4975 -120.5324 5.2120 -6.6578 2.6361

JOB |

Energies

Energy Value Units
SCF Done: -881.949208110 Eh
Zero-point correction 0.284051 Eh
Thermal correction to Energy 0.301783 Eh
Thermal correction to Enthalpy 0.302727 Eh
Thermal correction to Gibbs Free Energy 0.237562 Eh
Sum of electronic and zero-point Energies -881.665158 Eh
Sum of electronic and thermal Energies -881.647425 Eh
Sum of electronic and thermal Enthalpies -881.646481 Eh
Sum of electronic and thermal Free Energies -881.711647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8017 -2.4726 -3.6969 4.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7383 -112.9283 -118.9610 4.9992 7.7611 -2.4887

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