GENERAL INFO

Title: 000210834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126828
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: -841.442492412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8563 -0.8841 2.7202 3.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0657 -103.7405 -109.7583 2.1602 -2.9966 3.6535

JOB |

Energies

Energy Value Units
SCF Done: -841.442493177 Eh
Zero-point correction 0.235378 Eh
Thermal correction to Energy 0.250204 Eh
Thermal correction to Enthalpy 0.251148 Eh
Thermal correction to Gibbs Free Energy 0.192397 Eh
Sum of electronic and zero-point Energies -841.207115 Eh
Sum of electronic and thermal Energies -841.192289 Eh
Sum of electronic and thermal Enthalpies -841.191345 Eh
Sum of electronic and thermal Free Energies -841.250096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7174 -0.5869 2.8871 3.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7687 -102.9660 -110.5962 1.4976 -2.5074 2.8145

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