GENERAL INFO

Title: 000275900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O3
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: -841.498578047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7084 -3.1551 0.2818 3.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3533 -109.8843 -114.9652 -19.1819 2.4802 -0.5399

JOB |

Energies

Energy Value Units
SCF Done: -841.498614450 Eh
Zero-point correction 0.235388 Eh
Thermal correction to Energy 0.250826 Eh
Thermal correction to Enthalpy 0.251770 Eh
Thermal correction to Gibbs Free Energy 0.191706 Eh
Sum of electronic and zero-point Energies -841.263227 Eh
Sum of electronic and thermal Energies -841.247788 Eh
Sum of electronic and thermal Enthalpies -841.246844 Eh
Sum of electronic and thermal Free Energies -841.306908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6672 -3.1890 0.0518 3.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2494 -110.1732 -115.0342 19.2336 0.1065 0.1675

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