GENERAL INFO

Title: 000014366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 4
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: -820.919501896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2733 3.9196 -1.0216 4.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0388 -96.9765 -97.5248 -8.7198 7.1456 1.0757

JOB |

Energies

Energy Value Units
SCF Done: -820.919501130 Eh
Zero-point correction 0.254133 Eh
Thermal correction to Energy 0.271483 Eh
Thermal correction to Enthalpy 0.272427 Eh
Thermal correction to Gibbs Free Energy 0.204643 Eh
Sum of electronic and zero-point Energies -820.665368 Eh
Sum of electronic and thermal Energies -820.648018 Eh
Sum of electronic and thermal Enthalpies -820.647074 Eh
Sum of electronic and thermal Free Energies -820.714858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7491 3.8997 -0.8450 4.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0556 -99.6964 -95.9489 -8.0117 6.9751 1.0823

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