GENERAL INFO

Title: 000153776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -894.818585623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2657 -2.1797 -2.0409 7.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4061 -93.2537 -101.2047 -9.1585 -2.9037 -0.0160

JOB |

Energies

Energy Value Units
SCF Done: -894.818549761 Eh
Zero-point correction 0.232352 Eh
Thermal correction to Energy 0.250679 Eh
Thermal correction to Enthalpy 0.251623 Eh
Thermal correction to Gibbs Free Energy 0.182052 Eh
Sum of electronic and zero-point Energies -894.586198 Eh
Sum of electronic and thermal Energies -894.567871 Eh
Sum of electronic and thermal Enthalpies -894.566927 Eh
Sum of electronic and thermal Free Energies -894.636498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3948 1.9463 -1.7976 7.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6592 -92.4059 -101.0781 -8.1184 1.5729 1.1772

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