GENERAL INFO

Title: 000184424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -880.744475572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2398 -3.5716 -1.2634 3.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9925 -111.6133 -118.6665 3.6841 6.8290 0.5305

JOB |

Energies

Energy Value Units
SCF Done: -880.744511288 Eh
Zero-point correction 0.262422 Eh
Thermal correction to Energy 0.279832 Eh
Thermal correction to Enthalpy 0.280776 Eh
Thermal correction to Gibbs Free Energy 0.215126 Eh
Sum of electronic and zero-point Energies -880.482089 Eh
Sum of electronic and thermal Energies -880.464680 Eh
Sum of electronic and thermal Enthalpies -880.463735 Eh
Sum of electronic and thermal Free Energies -880.529385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2067 3.7676 -0.4131 3.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6607 -111.7122 -119.0705 5.3677 -4.5924 1.5000

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