GENERAL INFO

Title: 000214462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -751.464520857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0247 1.2702 2.1866 2.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6890 -106.3064 -106.7297 3.1458 1.5413 -10.7951

JOB |

Energies

Energy Value Units
SCF Done: -751.464575572 Eh
Zero-point correction 0.345287 Eh
Thermal correction to Energy 0.364361 Eh
Thermal correction to Enthalpy 0.365305 Eh
Thermal correction to Gibbs Free Energy 0.294661 Eh
Sum of electronic and zero-point Energies -751.119288 Eh
Sum of electronic and thermal Energies -751.100214 Eh
Sum of electronic and thermal Enthalpies -751.099270 Eh
Sum of electronic and thermal Free Energies -751.169915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1645 0.8528 2.3749 2.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4469 -102.6352 -110.6444 1.7336 0.3085 -10.1163

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