GENERAL INFO

Title: 000066750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -917.851901137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 2.7686 -0.0063 2.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2299 -107.1110 -118.2642 -0.0181 -8.5479 -0.0337

JOB |

Energies

Energy Value Units
SCF Done: -917.851934118 Eh
Zero-point correction 0.261452 Eh
Thermal correction to Energy 0.279171 Eh
Thermal correction to Enthalpy 0.280115 Eh
Thermal correction to Gibbs Free Energy 0.211204 Eh
Sum of electronic and zero-point Energies -917.590482 Eh
Sum of electronic and thermal Energies -917.572763 Eh
Sum of electronic and thermal Enthalpies -917.571819 Eh
Sum of electronic and thermal Free Energies -917.640730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 2.7688 -0.0017 2.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5785 -106.7992 -118.9151 -0.0095 -7.9276 0.0009

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