GENERAL INFO

Title: 000040728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -790.422011641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2056 0.7016 -1.4060 2.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0614 -106.4262 -112.3605 1.2963 -6.3835 1.0334

JOB |

Energies

Energy Value Units
SCF Done: -790.421946984 Eh
Zero-point correction 0.359479 Eh
Thermal correction to Energy 0.377717 Eh
Thermal correction to Enthalpy 0.378662 Eh
Thermal correction to Gibbs Free Energy 0.310153 Eh
Sum of electronic and zero-point Energies -790.062468 Eh
Sum of electronic and thermal Energies -790.044230 Eh
Sum of electronic and thermal Enthalpies -790.043285 Eh
Sum of electronic and thermal Free Energies -790.111794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1785 0.8835 -1.3449 2.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4595 -106.7625 -112.2560 2.1795 -6.4133 1.7949

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