GENERAL INFO

Title: 000001347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 5
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: -953.724629578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6933 -2.4988 0.0525 3.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2609 -85.3742 -121.9853 2.3696 0.3705 0.3532

JOB |

Energies

Energy Value Units
SCF Done: -953.724637149 Eh
Zero-point correction 0.234772 Eh
Thermal correction to Energy 0.252986 Eh
Thermal correction to Enthalpy 0.253931 Eh
Thermal correction to Gibbs Free Energy 0.186958 Eh
Sum of electronic and zero-point Energies -953.489865 Eh
Sum of electronic and thermal Energies -953.471651 Eh
Sum of electronic and thermal Enthalpies -953.470707 Eh
Sum of electronic and thermal Free Energies -953.537680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7042 -2.4876 0.0042 3.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0413 -85.1995 -121.9753 -2.7456 -0.0088 0.0223

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