GENERAL INFO

Title: 000097121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 2 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: -693.446297629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1228 3.4823 -0.2724 3.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1381 -104.9210 -100.3263 0.8052 9.0106 0.8258

JOB |

Energies

Energy Value Units
SCF Done: -693.446315427 Eh
Zero-point correction 0.347321 Eh
Thermal correction to Energy 0.366096 Eh
Thermal correction to Enthalpy 0.367040 Eh
Thermal correction to Gibbs Free Energy 0.300572 Eh
Sum of electronic and zero-point Energies -693.098994 Eh
Sum of electronic and thermal Energies -693.080220 Eh
Sum of electronic and thermal Enthalpies -693.079275 Eh
Sum of electronic and thermal Free Energies -693.145743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 -3.4952 -0.0057 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7459 -105.2613 -100.6242 -0.0926 -8.8906 -0.1311

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