GENERAL INFO

Title: 000090218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -879.698561011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2818 2.9161 0.2969 6.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8859 -95.1872 -113.9343 3.1437 -6.9576 -0.2211

JOB |

Energies

Energy Value Units
SCF Done: -879.698568944 Eh
Zero-point correction 0.251777 Eh
Thermal correction to Energy 0.269621 Eh
Thermal correction to Enthalpy 0.270565 Eh
Thermal correction to Gibbs Free Energy 0.204840 Eh
Sum of electronic and zero-point Energies -879.446792 Eh
Sum of electronic and thermal Energies -879.428948 Eh
Sum of electronic and thermal Enthalpies -879.428004 Eh
Sum of electronic and thermal Free Energies -879.493729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2384 -3.0102 -0.2637 6.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4963 -95.1838 -114.3949 -4.1744 6.6445 0.4973

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