GENERAL INFO

Title: 000170480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -750.313480245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7309 -5.0004 -0.5043 5.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8016 -100.4945 -105.9944 -19.3594 -2.2116 0.2046

JOB |

Energies

Energy Value Units
SCF Done: -750.313526365 Eh
Zero-point correction 0.323266 Eh
Thermal correction to Energy 0.342204 Eh
Thermal correction to Enthalpy 0.343148 Eh
Thermal correction to Gibbs Free Energy 0.273467 Eh
Sum of electronic and zero-point Energies -749.990260 Eh
Sum of electronic and thermal Energies -749.971322 Eh
Sum of electronic and thermal Enthalpies -749.970378 Eh
Sum of electronic and thermal Free Energies -750.040059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7050 -5.0348 -0.0162 5.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1491 -100.8491 -105.9812 -20.2914 0.0410 -0.0398

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