GENERAL INFO

Title: 000269265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O4
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: -916.638725592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7995 0.0000 -0.0002 0.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5328 -92.1151 -123.7277 -0.0003 0.0050 4.2345

JOB |

Energies

Energy Value Units
SCF Done: -916.638813352 Eh
Zero-point correction 0.238181 Eh
Thermal correction to Energy 0.255593 Eh
Thermal correction to Enthalpy 0.256537 Eh
Thermal correction to Gibbs Free Energy 0.192314 Eh
Sum of electronic and zero-point Energies -916.400633 Eh
Sum of electronic and thermal Energies -916.383220 Eh
Sum of electronic and thermal Enthalpies -916.382276 Eh
Sum of electronic and thermal Free Energies -916.446499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7997 0.0001 -0.0001 0.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2287 -91.6212 -124.2193 0.0003 -0.0003 -1.4618

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