GENERAL INFO

Title: 000157895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 3
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: -841.467986266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5302 -2.1333 1.6199 4.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2228 -99.9128 -115.8962 7.4782 -1.7341 -1.9278

JOB |

Energies

Energy Value Units
SCF Done: -841.467960420 Eh
Zero-point correction 0.237472 Eh
Thermal correction to Energy 0.251362 Eh
Thermal correction to Enthalpy 0.252306 Eh
Thermal correction to Gibbs Free Energy 0.197743 Eh
Sum of electronic and zero-point Energies -841.230488 Eh
Sum of electronic and thermal Energies -841.216598 Eh
Sum of electronic and thermal Enthalpies -841.215654 Eh
Sum of electronic and thermal Free Energies -841.270218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6035 2.0468 -1.5699 4.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8052 -99.1994 -115.9876 -6.9046 1.2013 -1.5246

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