GENERAL INFO

Title: 000090977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -751.734760423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6058 0.4768 -4.0772 4.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2765 -97.2737 -102.8249 1.4628 2.5193 -2.7113

JOB |

Energies

Energy Value Units
SCF Done: -751.734753061 Eh
Zero-point correction 0.359398 Eh
Thermal correction to Energy 0.380287 Eh
Thermal correction to Enthalpy 0.381231 Eh
Thermal correction to Gibbs Free Energy 0.306195 Eh
Sum of electronic and zero-point Energies -751.375355 Eh
Sum of electronic and thermal Energies -751.354467 Eh
Sum of electronic and thermal Enthalpies -751.353522 Eh
Sum of electronic and thermal Free Energies -751.428558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6576 0.4745 -4.0695 4.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1360 -97.3471 -103.3900 1.3680 2.4106 -2.6159

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