GENERAL INFO

Title: 000126224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65586
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: -896.049749159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6903 2.8959 0.3441 3.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9658 -105.6120 -105.5128 -11.6462 12.2581 7.3146

JOB |

Energies

Energy Value Units
SCF Done: -896.049732012 Eh
Zero-point correction 0.255622 Eh
Thermal correction to Energy 0.274880 Eh
Thermal correction to Enthalpy 0.275824 Eh
Thermal correction to Gibbs Free Energy 0.202902 Eh
Sum of electronic and zero-point Energies -895.794110 Eh
Sum of electronic and thermal Energies -895.774852 Eh
Sum of electronic and thermal Enthalpies -895.773908 Eh
Sum of electronic and thermal Free Energies -895.846830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7248 2.8505 -0.4413 3.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6117 -106.5272 -103.5548 12.8613 11.5688 -6.9704

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