GENERAL INFO

Title: 000088217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56681
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: -896.069796537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0344 0.4185 -0.0570 1.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3449 -96.2324 -107.9096 -6.8188 3.0818 6.1568

JOB |

Energies

Energy Value Units
SCF Done: -896.069728490 Eh
Zero-point correction 0.258073 Eh
Thermal correction to Energy 0.276191 Eh
Thermal correction to Enthalpy 0.277136 Eh
Thermal correction to Gibbs Free Energy 0.208999 Eh
Sum of electronic and zero-point Energies -895.811655 Eh
Sum of electronic and thermal Energies -895.793537 Eh
Sum of electronic and thermal Enthalpies -895.792593 Eh
Sum of electronic and thermal Free Energies -895.860729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0515 0.2018 0.3198 1.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9299 -98.8814 -104.1803 0.6278 7.4527 7.8096

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