GENERAL INFO

Title: 000003828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -915.613099431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5116 3.3817 1.4136 3.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4660 -107.4215 -110.3339 6.6223 2.4344 -7.7643

JOB |

Energies

Energy Value Units
SCF Done: -915.613117745 Eh
Zero-point correction 0.229513 Eh
Thermal correction to Energy 0.247027 Eh
Thermal correction to Enthalpy 0.247972 Eh
Thermal correction to Gibbs Free Energy 0.183434 Eh
Sum of electronic and zero-point Energies -915.383605 Eh
Sum of electronic and thermal Energies -915.366090 Eh
Sum of electronic and thermal Enthalpies -915.365146 Eh
Sum of electronic and thermal Free Energies -915.429684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8425 -3.0578 1.7242 3.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0796 -104.5801 -111.4581 8.1973 -2.5263 7.4182

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