GENERAL INFO

Title: 000232047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135527
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: -916.681778235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.1417 -0.0009 1.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4345 -108.1888 -111.7782 0.0047 7.0525 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -916.681778750 Eh
Zero-point correction 0.240274 Eh
Thermal correction to Energy 0.256497 Eh
Thermal correction to Enthalpy 0.257442 Eh
Thermal correction to Gibbs Free Energy 0.195156 Eh
Sum of electronic and zero-point Energies -916.441504 Eh
Sum of electronic and thermal Energies -916.425281 Eh
Sum of electronic and thermal Enthalpies -916.424337 Eh
Sum of electronic and thermal Free Energies -916.486622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.1418 0.0001 1.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3842 -107.8383 -111.8286 -0.0005 7.0225 0.0012

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