GENERAL INFO

Title: 000227447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143187
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: -881.881269752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0998 -0.8766 -1.6532 2.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2233 -109.3708 -118.5728 -3.2041 -6.9201 1.9038

JOB |

Energies

Energy Value Units
SCF Done: -881.881263185 Eh
Zero-point correction 0.282408 Eh
Thermal correction to Energy 0.301311 Eh
Thermal correction to Enthalpy 0.302255 Eh
Thermal correction to Gibbs Free Energy 0.233298 Eh
Sum of electronic and zero-point Energies -881.598855 Eh
Sum of electronic and thermal Energies -881.579953 Eh
Sum of electronic and thermal Enthalpies -881.579008 Eh
Sum of electronic and thermal Free Energies -881.647965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1624 -1.4990 -0.9951 2.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9433 -109.2532 -117.6390 -6.5703 -2.6231 -3.6353

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