GENERAL INFO

Title: 000122749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -896.024338982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9480 -2.5690 2.7532 4.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7487 -109.5394 -106.1468 -11.5586 -4.0026 -0.3314

JOB |

Energies

Energy Value Units
SCF Done: -896.024374244 Eh
Zero-point correction 0.258026 Eh
Thermal correction to Energy 0.276128 Eh
Thermal correction to Enthalpy 0.277072 Eh
Thermal correction to Gibbs Free Energy 0.209854 Eh
Sum of electronic and zero-point Energies -895.766349 Eh
Sum of electronic and thermal Energies -895.748247 Eh
Sum of electronic and thermal Enthalpies -895.747303 Eh
Sum of electronic and thermal Free Energies -895.814520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0076 2.4870 -2.7638 4.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7466 -110.5538 -105.9242 9.9806 2.9406 -1.2913

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