GENERAL INFO

Title: 000133472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108837
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: -1083.25521517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9988 2.2315 -0.2242 2.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0209 -113.5764 -129.3476 -1.7681 12.9315 -6.6569

JOB |

Energies

Energy Value Units
SCF Done: -1083.25519077 Eh
Zero-point correction 0.247768 Eh
Thermal correction to Energy 0.268714 Eh
Thermal correction to Enthalpy 0.269658 Eh
Thermal correction to Gibbs Free Energy 0.194360 Eh
Sum of electronic and zero-point Energies -1083.007423 Eh
Sum of electronic and thermal Energies -1082.986477 Eh
Sum of electronic and thermal Enthalpies -1082.985533 Eh
Sum of electronic and thermal Free Energies -1083.060831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0247 2.2310 0.0381 2.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9292 -112.3795 -129.6303 2.7350 13.4036 4.8633

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