GENERAL INFO

Title: 000108654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1 O 2
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: -674.180577550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9669 1.7152 -0.5202 2.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1419 -94.4739 -94.0643 6.0391 2.7846 -0.4712

JOB |

Energies

Energy Value Units
SCF Done: -674.180579333 Eh
Zero-point correction 0.309647 Eh
Thermal correction to Energy 0.327009 Eh
Thermal correction to Enthalpy 0.327953 Eh
Thermal correction to Gibbs Free Energy 0.265643 Eh
Sum of electronic and zero-point Energies -673.870932 Eh
Sum of electronic and thermal Energies -673.853570 Eh
Sum of electronic and thermal Enthalpies -673.852626 Eh
Sum of electronic and thermal Free Energies -673.914937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9446 1.7287 0.5162 2.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0802 -94.7786 -93.9857 -5.9262 2.9754 0.4893

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