GENERAL INFO

Title: 000115456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -897.225667496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1062 -3.0350 -0.1068 3.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4971 -102.7774 -101.4031 0.5387 -1.7629 -9.3075

JOB |

Energies

Energy Value Units
SCF Done: -897.225607179 Eh
Zero-point correction 0.278117 Eh
Thermal correction to Energy 0.297610 Eh
Thermal correction to Enthalpy 0.298554 Eh
Thermal correction to Gibbs Free Energy 0.229805 Eh
Sum of electronic and zero-point Energies -896.947490 Eh
Sum of electronic and thermal Energies -896.927997 Eh
Sum of electronic and thermal Enthalpies -896.927053 Eh
Sum of electronic and thermal Free Energies -896.995802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4220 2.8854 -0.3106 3.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4277 -103.3853 -101.3379 -0.9009 2.8750 -9.3652

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