GENERAL INFO

Title: 000274109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O5
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: -990.573283569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4085 5.2086 -0.0005 8.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3683 -131.8566 -124.5958 -18.7693 -1.1217 -6.2509

JOB |

Energies

Energy Value Units
SCF Done: -990.573268475 Eh
Zero-point correction 0.219320 Eh
Thermal correction to Energy 0.236595 Eh
Thermal correction to Enthalpy 0.237539 Eh
Thermal correction to Gibbs Free Energy 0.173513 Eh
Sum of electronic and zero-point Energies -990.353949 Eh
Sum of electronic and thermal Energies -990.336674 Eh
Sum of electronic and thermal Enthalpies -990.335730 Eh
Sum of electronic and thermal Free Energies -990.399756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9296 -7.7135 0.3319 8.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7416 -144.8322 -124.4321 1.1819 -1.3042 -5.2034

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