GENERAL INFO

Title: 000076729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -860.147728505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2614 -3.6520 -1.5854 4.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8583 -109.6009 -105.1276 4.7091 2.6838 -5.7049

JOB |

Energies

Energy Value Units
SCF Done: -860.147657242 Eh
Zero-point correction 0.280175 Eh
Thermal correction to Energy 0.298349 Eh
Thermal correction to Enthalpy 0.299293 Eh
Thermal correction to Gibbs Free Energy 0.231593 Eh
Sum of electronic and zero-point Energies -859.867483 Eh
Sum of electronic and thermal Energies -859.849308 Eh
Sum of electronic and thermal Enthalpies -859.848364 Eh
Sum of electronic and thermal Free Energies -859.916064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7864 3.4553 1.5208 4.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0865 -108.8888 -105.4664 -1.1980 -1.3975 -6.1663

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