GENERAL INFO

Title: 000067295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -751.484429306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3605 -1.1456 0.4017 1.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5430 -94.4801 -106.3975 -2.7120 1.4591 -4.9428

JOB |

Energies

Energy Value Units
SCF Done: -751.484433257 Eh
Zero-point correction 0.345281 Eh
Thermal correction to Energy 0.365246 Eh
Thermal correction to Enthalpy 0.366191 Eh
Thermal correction to Gibbs Free Energy 0.294651 Eh
Sum of electronic and zero-point Energies -751.139152 Eh
Sum of electronic and thermal Energies -751.119187 Eh
Sum of electronic and thermal Enthalpies -751.118243 Eh
Sum of electronic and thermal Free Energies -751.189782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3623 -1.2117 0.0210 1.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5714 -92.8489 -108.1904 3.1547 0.0830 0.2324

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