GENERAL INFO

Title: 000060535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 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: -823.780623213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3021 1.2013 -2.9006 4.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1008 -111.7760 -109.0172 -4.3581 5.1929 4.2084

JOB |

Energies

Energy Value Units
SCF Done: -823.780597039 Eh
Zero-point correction 0.358545 Eh
Thermal correction to Energy 0.377816 Eh
Thermal correction to Enthalpy 0.378760 Eh
Thermal correction to Gibbs Free Energy 0.308394 Eh
Sum of electronic and zero-point Energies -823.422052 Eh
Sum of electronic and thermal Energies -823.402781 Eh
Sum of electronic and thermal Enthalpies -823.401837 Eh
Sum of electronic and thermal Free Energies -823.472203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2686 -0.2834 3.1621 4.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8756 -108.9877 -112.7419 2.3842 -6.0459 4.4862

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