GENERAL INFO

Title: 000246855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10O4
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: -991.567997211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5010 0.0004 2.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0650 -128.9965 -133.5369 -0.0002 -8.7961 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -991.568012297 Eh
Zero-point correction 0.228298 Eh
Thermal correction to Energy 0.245211 Eh
Thermal correction to Enthalpy 0.246155 Eh
Thermal correction to Gibbs Free Energy 0.182110 Eh
Sum of electronic and zero-point Energies -991.339715 Eh
Sum of electronic and thermal Energies -991.322802 Eh
Sum of electronic and thermal Enthalpies -991.321857 Eh
Sum of electronic and thermal Free Energies -991.385902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5011 0.0000 2.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3982 -129.6208 -134.2025 0.0014 6.2178 0.0001

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