GENERAL INFO

Title: 000110368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -711.041082486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7559 -4.0243 0.3764 4.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4834 -93.4835 -98.4254 -1.2732 3.4269 5.2417

JOB |

Energies

Energy Value Units
SCF Done: -711.041029689 Eh
Zero-point correction 0.294276 Eh
Thermal correction to Energy 0.311757 Eh
Thermal correction to Enthalpy 0.312701 Eh
Thermal correction to Gibbs Free Energy 0.248204 Eh
Sum of electronic and zero-point Energies -710.746753 Eh
Sum of electronic and thermal Energies -710.729273 Eh
Sum of electronic and thermal Enthalpies -710.728329 Eh
Sum of electronic and thermal Free Energies -710.792826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5233 4.0494 0.4888 4.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3850 -93.8626 -98.8658 -1.3725 -2.9297 -5.4551

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