GENERAL INFO

Title: 000186109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 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: -932.953103463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0584 0.7723 -4.4050 4.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1646 -103.9487 -109.2650 5.4279 -2.0831 -3.7498

JOB |

Energies

Energy Value Units
SCF Done: -932.953073943 Eh
Zero-point correction 0.242356 Eh
Thermal correction to Energy 0.259694 Eh
Thermal correction to Enthalpy 0.260638 Eh
Thermal correction to Gibbs Free Energy 0.194140 Eh
Sum of electronic and zero-point Energies -932.710718 Eh
Sum of electronic and thermal Energies -932.693380 Eh
Sum of electronic and thermal Enthalpies -932.692436 Eh
Sum of electronic and thermal Free Energies -932.758934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2046 0.9946 4.3220 4.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1219 -103.3888 -109.9268 -5.3990 -1.4630 3.5077

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