GENERAL INFO

Title: 000101990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 3
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: -881.890313768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1342 -4.4497 -1.3892 5.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3353 -104.3669 -119.1034 -13.0732 0.6511 -3.9167

JOB |

Energies

Energy Value Units
SCF Done: -881.890379241 Eh
Zero-point correction 0.283198 Eh
Thermal correction to Energy 0.301803 Eh
Thermal correction to Enthalpy 0.302747 Eh
Thermal correction to Gibbs Free Energy 0.235004 Eh
Sum of electronic and zero-point Energies -881.607182 Eh
Sum of electronic and thermal Energies -881.588576 Eh
Sum of electronic and thermal Enthalpies -881.587632 Eh
Sum of electronic and thermal Free Energies -881.655375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9655 -4.3722 1.8190 5.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6772 -104.8080 -120.1067 12.2143 -0.5021 2.8521

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