GENERAL INFO

Title: 000026348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -864.462022442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1317 2.7687 -0.1462 2.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4893 -115.9350 -111.2738 0.5063 17.4571 4.7659

JOB |

Energies

Energy Value Units
SCF Done: -864.462006407 Eh
Zero-point correction 0.339836 Eh
Thermal correction to Energy 0.360242 Eh
Thermal correction to Enthalpy 0.361186 Eh
Thermal correction to Gibbs Free Energy 0.289283 Eh
Sum of electronic and zero-point Energies -864.122170 Eh
Sum of electronic and thermal Energies -864.101765 Eh
Sum of electronic and thermal Enthalpies -864.100821 Eh
Sum of electronic and thermal Free Energies -864.172723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2752 2.7025 0.1950 2.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6063 -115.9864 -112.6357 -1.7882 16.9808 -5.8015

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