GENERAL INFO

Title: 000099574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 3
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: -786.136446710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7964 1.3821 2.4253 4.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1882 -103.0771 -96.6374 7.2994 -9.4789 -6.0732

JOB |

Energies

Energy Value Units
SCF Done: -786.136403365 Eh
Zero-point correction 0.297896 Eh
Thermal correction to Energy 0.316665 Eh
Thermal correction to Enthalpy 0.317609 Eh
Thermal correction to Gibbs Free Energy 0.248466 Eh
Sum of electronic and zero-point Energies -785.838508 Eh
Sum of electronic and thermal Energies -785.819738 Eh
Sum of electronic and thermal Enthalpies -785.818794 Eh
Sum of electronic and thermal Free Energies -785.887938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3966 -1.9460 2.6237 4.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9062 -105.3585 -100.4128 6.5287 8.5339 4.5496

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