GENERAL INFO

Title: 000153439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -875.226429166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4946 2.5618 0.0013 6.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8493 -94.5171 -103.1815 -7.4272 0.0115 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -875.226433006 Eh
Zero-point correction 0.180714 Eh
Thermal correction to Energy 0.195461 Eh
Thermal correction to Enthalpy 0.196405 Eh
Thermal correction to Gibbs Free Energy 0.138062 Eh
Sum of electronic and zero-point Energies -875.045719 Eh
Sum of electronic and thermal Energies -875.030972 Eh
Sum of electronic and thermal Enthalpies -875.030028 Eh
Sum of electronic and thermal Free Energies -875.088371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4810 2.5908 0.0013 6.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2346 -94.2874 -103.1816 -7.1712 0.0126 -0.0007

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