GENERAL INFO

Title: 000297676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188990
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: -916.661676948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1479 -2.7928 4.4882 5.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2207 -109.0724 -112.5429 3.9924 -7.5770 2.7294

JOB |

Energies

Energy Value Units
SCF Done: -916.661676987 Eh
Zero-point correction 0.239032 Eh
Thermal correction to Energy 0.255576 Eh
Thermal correction to Enthalpy 0.256520 Eh
Thermal correction to Gibbs Free Energy 0.192728 Eh
Sum of electronic and zero-point Energies -916.422645 Eh
Sum of electronic and thermal Energies -916.406101 Eh
Sum of electronic and thermal Enthalpies -916.405157 Eh
Sum of electronic and thermal Free Energies -916.468949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1395 -3.1872 -4.2194 5.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0721 -108.7210 -112.7918 -4.8000 -7.4236 -2.6443

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