GENERAL INFO

Title: 000115262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 7
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: -1083.25558457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8470 1.2585 -3.6976 4.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3778 -99.3397 -135.9692 4.7444 -2.2091 5.6767

JOB |

Energies

Energy Value Units
SCF Done: -1083.25559495 Eh
Zero-point correction 0.249109 Eh
Thermal correction to Energy 0.269619 Eh
Thermal correction to Enthalpy 0.270563 Eh
Thermal correction to Gibbs Free Energy 0.195603 Eh
Sum of electronic and zero-point Energies -1083.006486 Eh
Sum of electronic and thermal Energies -1082.985976 Eh
Sum of electronic and thermal Enthalpies -1082.985032 Eh
Sum of electronic and thermal Free Energies -1083.059992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8203 -1.3791 -3.6677 4.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0951 -99.8664 -136.5019 4.6969 2.0923 -5.3175

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