GENERAL INFO

Title: 000048930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -788.350624238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9796 -1.6750 0.0473 1.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9404 -108.9163 -110.7248 9.8728 3.2888 -0.8227

JOB |

Energies

Energy Value Units
SCF Done: -788.350644136 Eh
Zero-point correction 0.332383 Eh
Thermal correction to Energy 0.349856 Eh
Thermal correction to Enthalpy 0.350801 Eh
Thermal correction to Gibbs Free Energy 0.284021 Eh
Sum of electronic and zero-point Energies -788.018261 Eh
Sum of electronic and thermal Energies -788.000788 Eh
Sum of electronic and thermal Enthalpies -787.999844 Eh
Sum of electronic and thermal Free Energies -788.066624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9959 1.6625 0.1084 1.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4916 -108.8072 -110.7152 10.5285 -2.5869 1.0113

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