GENERAL INFO

Title: 000013739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 6
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: -915.900576436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3567 -1.0448 1.1607 2.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6596 -119.9483 -102.8165 -7.2264 -11.0889 -0.0542

JOB |

Energies

Energy Value Units
SCF Done: -915.900576530 Eh
Zero-point correction 0.245033 Eh
Thermal correction to Energy 0.263577 Eh
Thermal correction to Enthalpy 0.264521 Eh
Thermal correction to Gibbs Free Energy 0.194870 Eh
Sum of electronic and zero-point Energies -915.655544 Eh
Sum of electronic and thermal Energies -915.637000 Eh
Sum of electronic and thermal Enthalpies -915.636056 Eh
Sum of electronic and thermal Free Energies -915.705707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3364 -1.0887 -1.1612 2.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8491 -119.7367 -102.8459 7.6089 -11.0522 0.0481

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