GENERAL INFO

Title: 000158739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96894
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: -915.656953273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3599 -6.8439 0.0090 6.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0626 -127.4668 -108.5294 -7.8483 2.6936 -0.9275

JOB |

Energies

Energy Value Units
SCF Done: -915.656943850 Eh
Zero-point correction 0.227820 Eh
Thermal correction to Energy 0.245521 Eh
Thermal correction to Enthalpy 0.246465 Eh
Thermal correction to Gibbs Free Energy 0.180274 Eh
Sum of electronic and zero-point Energies -915.429124 Eh
Sum of electronic and thermal Energies -915.411423 Eh
Sum of electronic and thermal Enthalpies -915.410479 Eh
Sum of electronic and thermal Free Energies -915.476670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1184 -6.8864 0.1377 6.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3017 -123.7671 -108.8962 9.3698 0.2337 -0.0976

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