GENERAL INFO

Title: 000255984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10O6
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: -1103.81465669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4601 2.1828 -1.7571 2.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9538 -143.2300 -121.1675 12.4284 -7.8829 1.3925

JOB |

Energies

Energy Value Units
SCF Done: -1103.81464190 Eh
Zero-point correction 0.229167 Eh
Thermal correction to Energy 0.247577 Eh
Thermal correction to Enthalpy 0.248522 Eh
Thermal correction to Gibbs Free Energy 0.180404 Eh
Sum of electronic and zero-point Energies -1103.585475 Eh
Sum of electronic and thermal Energies -1103.567065 Eh
Sum of electronic and thermal Enthalpies -1103.566120 Eh
Sum of electronic and thermal Free Energies -1103.634238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5140 1.9242 2.0245 2.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5074 -142.6795 -122.4061 -10.7454 -9.1335 -4.6047

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