GENERAL INFO

Title: 000230440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O5
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: -1067.92969292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6207 -1.6427 -2.0820 3.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7602 -119.8044 -142.8476 -4.0460 0.4659 -1.1269

JOB |

Energies

Energy Value Units
SCF Done: -1067.92968382 Eh
Zero-point correction 0.255733 Eh
Thermal correction to Energy 0.273887 Eh
Thermal correction to Enthalpy 0.274831 Eh
Thermal correction to Gibbs Free Energy 0.209441 Eh
Sum of electronic and zero-point Energies -1067.673950 Eh
Sum of electronic and thermal Energies -1067.655797 Eh
Sum of electronic and thermal Enthalpies -1067.654853 Eh
Sum of electronic and thermal Free Energies -1067.720242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7691 1.7531 1.8602 3.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9355 -120.8612 -142.3370 3.3679 -1.0886 -3.9223

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