GENERAL INFO

Title: 000246614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151596
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: -881.950635526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5344 -0.0118 -3.6324 3.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0502 -100.6986 -119.0903 1.1476 -1.5260 1.6776

JOB |

Energies

Energy Value Units
SCF Done: -881.950635028 Eh
Zero-point correction 0.283283 Eh
Thermal correction to Energy 0.302128 Eh
Thermal correction to Enthalpy 0.303072 Eh
Thermal correction to Gibbs Free Energy 0.234386 Eh
Sum of electronic and zero-point Energies -881.667352 Eh
Sum of electronic and thermal Energies -881.648507 Eh
Sum of electronic and thermal Enthalpies -881.647563 Eh
Sum of electronic and thermal Free Energies -881.716249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8045 0.3119 -3.5685 3.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8575 -100.7495 -120.4296 0.8632 -0.6203 -0.9735

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