GENERAL INFO

Title: 000045006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28455
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: -786.177678327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2173 3.6310 4.4624 6.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0133 -90.1947 -107.2206 -5.7293 0.2278 -2.3239

JOB |

Energies

Energy Value Units
SCF Done: -786.177615591 Eh
Zero-point correction 0.298947 Eh
Thermal correction to Energy 0.317563 Eh
Thermal correction to Enthalpy 0.318508 Eh
Thermal correction to Gibbs Free Energy 0.250691 Eh
Sum of electronic and zero-point Energies -785.878668 Eh
Sum of electronic and thermal Energies -785.860052 Eh
Sum of electronic and thermal Enthalpies -785.859108 Eh
Sum of electronic and thermal Free Energies -785.926925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8040 4.7848 3.8032 6.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1713 -89.3216 -106.5020 -5.3618 -1.1310 -5.4832

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