GENERAL INFO

Title: 000137059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 3
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: -765.370754857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1160 -0.4992 -2.3261 2.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0680 -99.1078 -96.0890 6.4561 -6.9178 -3.3875

JOB |

Energies

Energy Value Units
SCF Done: -765.370724321 Eh
Zero-point correction 0.222401 Eh
Thermal correction to Energy 0.236407 Eh
Thermal correction to Enthalpy 0.237351 Eh
Thermal correction to Gibbs Free Energy 0.180152 Eh
Sum of electronic and zero-point Energies -765.148323 Eh
Sum of electronic and thermal Energies -765.134317 Eh
Sum of electronic and thermal Enthalpies -765.133373 Eh
Sum of electronic and thermal Free Energies -765.190572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1149 -1.9895 -1.3044 2.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9068 -100.7959 -94.4440 -0.2257 -9.1206 1.4915

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