GENERAL INFO

Title: 000097753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 4
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: -801.261662644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6128 -2.2699 0.1257 9.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1704 -94.9399 -100.2911 0.1551 -0.0659 -0.3032

JOB |

Energies

Energy Value Units
SCF Done: -801.261680289 Eh
Zero-point correction 0.197617 Eh
Thermal correction to Energy 0.211954 Eh
Thermal correction to Enthalpy 0.212898 Eh
Thermal correction to Gibbs Free Energy 0.154667 Eh
Sum of electronic and zero-point Energies -801.064063 Eh
Sum of electronic and thermal Energies -801.049727 Eh
Sum of electronic and thermal Enthalpies -801.048783 Eh
Sum of electronic and thermal Free Energies -801.107013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6212 -2.2380 0.0036 9.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2691 -94.8054 -100.3090 -0.4120 -0.0246 0.0252

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