GENERAL INFO

Title: 000176925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -803.438332033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8233 -1.9710 0.8026 3.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2600 -107.0736 -104.0951 -14.7483 -2.0444 6.1929

JOB |

Energies

Energy Value Units
SCF Done: -803.438325808 Eh
Zero-point correction 0.229968 Eh
Thermal correction to Energy 0.244421 Eh
Thermal correction to Enthalpy 0.245365 Eh
Thermal correction to Gibbs Free Energy 0.188009 Eh
Sum of electronic and zero-point Energies -803.208358 Eh
Sum of electronic and thermal Energies -803.193905 Eh
Sum of electronic and thermal Enthalpies -803.192961 Eh
Sum of electronic and thermal Free Energies -803.250317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7980 -1.9030 1.0236 3.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1146 -105.8693 -105.5320 -14.5231 -0.4564 6.4059

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