GENERAL INFO

Title: 000201778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 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: -844.843496725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2394 -3.7359 -0.3199 3.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1492 -121.4255 -108.1285 -6.9813 9.9695 3.5837

JOB |

Energies

Energy Value Units
SCF Done: -844.843434429 Eh
Zero-point correction 0.376476 Eh
Thermal correction to Energy 0.392690 Eh
Thermal correction to Enthalpy 0.393634 Eh
Thermal correction to Gibbs Free Energy 0.333570 Eh
Sum of electronic and zero-point Energies -844.466958 Eh
Sum of electronic and thermal Energies -844.450745 Eh
Sum of electronic and thermal Enthalpies -844.449800 Eh
Sum of electronic and thermal Free Energies -844.509864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5680 3.5735 0.6033 3.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0827 -119.2609 -112.1956 -3.4007 -10.9251 -7.7112

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