GENERAL INFO

Title: 000201862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -675.131745387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2873 -2.7086 -1.6377 3.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3717 -104.7831 -96.4344 -3.6634 0.5224 -1.3443

JOB |

Energies

Energy Value Units
SCF Done: -675.131677907 Eh
Zero-point correction 0.323176 Eh
Thermal correction to Energy 0.338379 Eh
Thermal correction to Enthalpy 0.339323 Eh
Thermal correction to Gibbs Free Energy 0.279396 Eh
Sum of electronic and zero-point Energies -674.808502 Eh
Sum of electronic and thermal Energies -674.793299 Eh
Sum of electronic and thermal Enthalpies -674.792355 Eh
Sum of electronic and thermal Free Energies -674.852282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2921 -2.9995 1.0053 3.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7145 -104.8341 -96.3709 2.7605 1.3317 -0.7198

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