GENERAL INFO

Title: 000038489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -714.369719324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1335 0.4130 -0.4177 0.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0188 -101.0271 -99.8476 1.0301 1.6060 -0.2766

JOB |

Energies

Energy Value Units
SCF Done: -714.369699023 Eh
Zero-point correction 0.349656 Eh
Thermal correction to Energy 0.366974 Eh
Thermal correction to Enthalpy 0.367918 Eh
Thermal correction to Gibbs Free Energy 0.302857 Eh
Sum of electronic and zero-point Energies -714.020043 Eh
Sum of electronic and thermal Energies -714.002725 Eh
Sum of electronic and thermal Enthalpies -714.001781 Eh
Sum of electronic and thermal Free Energies -714.066842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1223 0.3979 0.4362 0.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8428 -101.1531 -99.9169 -1.1294 1.5158 0.3311

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