GENERAL INFO

Title: 000146492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78665
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: -841.476360516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4619 -5.2122 0.4748 6.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9231 -111.3487 -107.8728 8.3232 2.8919 -8.2737

JOB |

Energies

Energy Value Units
SCF Done: -841.476370682 Eh
Zero-point correction 0.235114 Eh
Thermal correction to Energy 0.250556 Eh
Thermal correction to Enthalpy 0.251500 Eh
Thermal correction to Gibbs Free Energy 0.191658 Eh
Sum of electronic and zero-point Energies -841.241256 Eh
Sum of electronic and thermal Energies -841.225814 Eh
Sum of electronic and thermal Enthalpies -841.224870 Eh
Sum of electronic and thermal Free Energies -841.284713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9009 4.7749 -1.1654 6.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8983 -105.0521 -113.2181 8.3888 -6.1583 7.5068

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