GENERAL INFO

Title: 000145988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 5
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: -1031.04189256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8335 0.4791 -0.1536 0.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5934 -129.8372 -128.5061 -2.7183 5.0958 1.4722

JOB |

Energies

Energy Value Units
SCF Done: -1031.04188513 Eh
Zero-point correction 0.270910 Eh
Thermal correction to Energy 0.290058 Eh
Thermal correction to Enthalpy 0.291002 Eh
Thermal correction to Gibbs Free Energy 0.220486 Eh
Sum of electronic and zero-point Energies -1030.770976 Eh
Sum of electronic and thermal Energies -1030.751827 Eh
Sum of electronic and thermal Enthalpies -1030.750883 Eh
Sum of electronic and thermal Free Energies -1030.821399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8322 0.4739 -0.1748 0.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5112 -129.7726 -128.7190 -2.7618 4.5810 1.5235

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