GENERAL INFO

Title: 000020554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -713.196270303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9359 2.4580 -1.5595 3.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7530 -105.5671 -102.5323 7.8365 -0.0355 0.8272

JOB |

Energies

Energy Value Units
SCF Done: -713.196262397 Eh
Zero-point correction 0.327935 Eh
Thermal correction to Energy 0.344107 Eh
Thermal correction to Enthalpy 0.345051 Eh
Thermal correction to Gibbs Free Energy 0.281697 Eh
Sum of electronic and zero-point Energies -712.868327 Eh
Sum of electronic and thermal Energies -712.852155 Eh
Sum of electronic and thermal Enthalpies -712.851211 Eh
Sum of electronic and thermal Free Energies -712.914565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8944 -2.5230 -1.4782 3.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9522 -105.7977 -102.4428 8.1673 -0.0693 -0.7544

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