GENERAL INFO

Title: 000292478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O3
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: -840.326506540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6987 -3.7485 -2.7968 5.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4785 -106.0187 -114.3535 -8.6055 2.2650 -12.8874

JOB |

Energies

Energy Value Units
SCF Done: -840.326560122 Eh
Zero-point correction 0.214849 Eh
Thermal correction to Energy 0.228578 Eh
Thermal correction to Enthalpy 0.229522 Eh
Thermal correction to Gibbs Free Energy 0.173849 Eh
Sum of electronic and zero-point Energies -840.111711 Eh
Sum of electronic and thermal Energies -840.097982 Eh
Sum of electronic and thermal Enthalpies -840.097038 Eh
Sum of electronic and thermal Free Energies -840.152711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9051 3.5681 -2.8253 5.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3436 -104.6258 -114.4437 -8.3395 -1.5796 12.8656

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