GENERAL INFO

Title: 000135533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68869
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: -915.683331670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9781 4.2534 0.2170 6.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0996 -119.3254 -108.3169 8.4362 1.5302 -0.6727

JOB |

Energies

Energy Value Units
SCF Done: -915.683323466 Eh
Zero-point correction 0.231065 Eh
Thermal correction to Energy 0.247902 Eh
Thermal correction to Enthalpy 0.248846 Eh
Thermal correction to Gibbs Free Energy 0.184601 Eh
Sum of electronic and zero-point Energies -915.452258 Eh
Sum of electronic and thermal Energies -915.435421 Eh
Sum of electronic and thermal Enthalpies -915.434477 Eh
Sum of electronic and thermal Free Energies -915.498722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0324 -4.1948 -0.0204 6.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9300 -119.4782 -108.3591 -8.3048 -1.0130 -0.3250

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