GENERAL INFO

Title: 000126074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -877.616767758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7642 -0.6186 -1.9681 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5475 -96.7585 -104.6433 -10.4318 12.8274 -2.0501

JOB |

Energies

Energy Value Units
SCF Done: -877.616736502 Eh
Zero-point correction 0.224677 Eh
Thermal correction to Energy 0.241308 Eh
Thermal correction to Enthalpy 0.242252 Eh
Thermal correction to Gibbs Free Energy 0.178888 Eh
Sum of electronic and zero-point Energies -877.392059 Eh
Sum of electronic and thermal Energies -877.375429 Eh
Sum of electronic and thermal Enthalpies -877.374484 Eh
Sum of electronic and thermal Free Energies -877.437848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6312 0.2186 2.0966 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9570 -98.1195 -107.0036 12.7082 -10.0685 1.1055

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