GENERAL INFO

Title: 000108748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85780
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: -917.847787143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1712 1.2821 -2.9989 3.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5647 -105.8453 -118.3742 -7.0238 -4.6391 -0.0997

JOB |

Energies

Energy Value Units
SCF Done: -917.847786476 Eh
Zero-point correction 0.259678 Eh
Thermal correction to Energy 0.278476 Eh
Thermal correction to Enthalpy 0.279420 Eh
Thermal correction to Gibbs Free Energy 0.210457 Eh
Sum of electronic and zero-point Energies -917.588109 Eh
Sum of electronic and thermal Energies -917.569310 Eh
Sum of electronic and thermal Enthalpies -917.568366 Eh
Sum of electronic and thermal Free Energies -917.637330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3237 -2.2197 -2.3738 3.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1837 -106.5501 -118.0628 -5.3413 5.9189 -3.7602

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