GENERAL INFO

Title: 000041049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 1
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: -714.372790360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4098 -0.4979 1.2387 1.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5090 -102.8983 -106.3931 -2.5712 3.8379 -1.2387

JOB |

Energies

Energy Value Units
SCF Done: -714.372747945 Eh
Zero-point correction 0.349167 Eh
Thermal correction to Energy 0.366269 Eh
Thermal correction to Enthalpy 0.367213 Eh
Thermal correction to Gibbs Free Energy 0.305212 Eh
Sum of electronic and zero-point Energies -714.023581 Eh
Sum of electronic and thermal Energies -714.006479 Eh
Sum of electronic and thermal Enthalpies -714.005535 Eh
Sum of electronic and thermal Free Energies -714.067536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4034 0.8222 -1.0544 1.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4885 -102.4433 -106.7445 3.6778 -3.1237 -0.1767

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