GENERAL INFO

Title: 000246618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151594
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: -881.951259392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7026 -1.9588 -4.1238 4.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6121 -102.3082 -121.2245 -4.5760 -0.2110 -5.8172

JOB |

Energies

Energy Value Units
SCF Done: -881.951255143 Eh
Zero-point correction 0.283355 Eh
Thermal correction to Energy 0.301957 Eh
Thermal correction to Enthalpy 0.302901 Eh
Thermal correction to Gibbs Free Energy 0.234399 Eh
Sum of electronic and zero-point Energies -881.667900 Eh
Sum of electronic and thermal Energies -881.649298 Eh
Sum of electronic and thermal Enthalpies -881.648354 Eh
Sum of electronic and thermal Free Energies -881.716856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6068 -1.3773 3.8790 4.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9943 -99.9710 -121.1074 4.3338 -3.6892 5.8801

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