GENERAL INFO

Title: 000033351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -769.695131545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5922 2.1095 2.4995 3.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4893 -100.9931 -109.7276 2.7872 4.2104 3.1544

JOB |

Energies

Energy Value Units
SCF Done: -769.695096663 Eh
Zero-point correction 0.361706 Eh
Thermal correction to Energy 0.381587 Eh
Thermal correction to Enthalpy 0.382531 Eh
Thermal correction to Gibbs Free Energy 0.311275 Eh
Sum of electronic and zero-point Energies -769.333391 Eh
Sum of electronic and thermal Energies -769.313510 Eh
Sum of electronic and thermal Enthalpies -769.312565 Eh
Sum of electronic and thermal Free Energies -769.383821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6081 -2.3078 -2.3140 3.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2494 -100.6166 -110.4651 -2.7939 -3.0438 2.1521

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