GENERAL INFO

Title: 000145161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -713.182653413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7559 -0.2092 -0.0903 6.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2470 -100.0984 -104.3865 -7.2047 5.5073 -2.1103

JOB |

Energies

Energy Value Units
SCF Done: -713.182740338 Eh
Zero-point correction 0.323955 Eh
Thermal correction to Energy 0.342656 Eh
Thermal correction to Enthalpy 0.343600 Eh
Thermal correction to Gibbs Free Energy 0.274062 Eh
Sum of electronic and zero-point Energies -712.858786 Eh
Sum of electronic and thermal Energies -712.840084 Eh
Sum of electronic and thermal Enthalpies -712.839140 Eh
Sum of electronic and thermal Free Energies -712.908679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7587 -0.1087 0.0606 6.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5883 -99.3600 -105.1727 -9.2397 -0.2821 0.0118

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