GENERAL INFO

Title: 000135858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 4
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: -955.814540456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 0.0113 -0.0302 0.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8980 -133.5933 -124.3019 -14.1591 -8.6911 -12.4161

JOB |

Energies

Energy Value Units
SCF Done: -955.814578101 Eh
Zero-point correction 0.262286 Eh
Thermal correction to Energy 0.281940 Eh
Thermal correction to Enthalpy 0.282884 Eh
Thermal correction to Gibbs Free Energy 0.211913 Eh
Sum of electronic and zero-point Energies -955.552292 Eh
Sum of electronic and thermal Energies -955.532639 Eh
Sum of electronic and thermal Enthalpies -955.531694 Eh
Sum of electronic and thermal Free Energies -955.602665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0059 -0.0069 -0.0318 0.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8935 -141.1528 -115.7468 -17.5379 0.0065 -0.1469

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